ChemFOnt: Showing chemical card for 2,2'-(4,4'-(4,4'-Methylenebis(2-chloro-4,1-phenylene))bis(azanediyl)bis(oxomethylene)bis(azanediyl)bis(4,1-phenylene))bis(oxy)bis(2-Methylpropanoic acid) (CFc000233711)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:03:58 UTC

Chemfont ID

CFc000233711

Molecule Identification

Common Name

2,2'-(4,4'-(4,4'-Methylenebis(2-chloro-4,1-phenylene))bis(azanediyl)bis(oxomethylene)bis(azanediyl)bis(4,1-phenylene))bis(oxy)bis(2-Methylpropanoic acid)

Definition

2,2'-(4,4'-(4,4'-Methylenebis(2-chloro-4,1-phenylene))bis(azanediyl)bis(oxomethylene)bis(azanediyl)bis(4,1-phenylene))bis(oxy)bis(2-Methylpropanoic acid), also known as methylene bis(4,4'-(2-chlorophenylureido)phenoxyisobutyric acid) or 2-{4-[({4-[(4-{n-[4-(1-carboxy-1-methylethoxy)phenyl]-(C-hydroxycarbonimidoyl)amino}-3-chlorophenyl)methyl]-2-chlorophenyl}-C-hydroxycarbonimidoyl)amino]phenoxy}-2-methylpropanoate, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 2,2'-(4,4'-(4,4'-Methylenebis(2-chloro-4,1-phenylene))bis(azanediyl)bis(oxomethylene)bis(azanediyl)bis(4,1-phenylene))bis(oxy)bis(2-Methylpropanoic acid).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2'-(4,4'-(4,4'-Methylenebis(2-chloro-4,1-phenylene))bis(azanediyl)bis(oxomethylene)bis(azanediyl)bis(4,1-phenylene))bis(oxy)bis(2-methylpropanoate)	Generator
2-{4-[({4-[(4-{n-[4-(1-carboxy-1-methylethoxy)phenyl]-(C-hydroxycarbonimidoyl)amino}-3-chlorophenyl)methyl]-2-chlorophenyl}-C-hydroxycarbonimidoyl)amino]phenoxy}-2-methylpropanoate	HMDB
Methylene bis(4,4'-(2-chlorophenylureido)phenoxyisobutyric acid)	HMDB
LR-90	MeSH

Chemical Formula

C₃₅H₃₄Cl₂N₄O₈

Average Molecular Weight

709.58

Monoisotopic Molecular Weight

708.1753695

IUPAC Name

2-(4-{[(4-{[4-({[4-(1-carboxy-1-methylethoxy)phenyl]carbamoyl}amino)-3-chlorophenyl]methyl}-2-chlorophenyl)carbamoyl]amino}phenoxy)-2-methylpropanoic acid

Traditional Name

2-(4-{[(4-{[4-({[4-(1-carboxy-1-methylethoxy)phenyl]carbamoyl}amino)-3-chlorophenyl]methyl}-2-chlorophenyl)carbamoyl]amino}phenoxy)-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(OC1=CC=C(NC(=O)NC2=C(Cl)C=C(CC3=CC(Cl)=C(NC(=O)NC4=CC=C(OC(C)(C)C(O)=O)C=C4)C=C3)C=C2)C=C1)C(O)=O

InChI Identifier

InChI=1S/C35H34Cl2N4O8/c1-34(2,30(42)43)48-24-11-7-22(8-12-24)38-32(46)40-28-15-5-20(18-26(28)36)17-21-6-16-29(27(37)19-21)41-33(47)39-23-9-13-25(14-10-23)49-35(3,4)31(44)45/h5-16,18-19H,17H2,1-4H3,(H,42,43)(H,44,45)(H2,38,40,46)(H2,39,41,47)

InChI Key

WJDMCXSGUCNRPZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenoxyacetate
N-phenylurea
Phenoxy compound
Phenol ether
Chlorobenzene
Halobenzene
Alkyl aryl ether
Aryl chloride
Aryl halide
Dicarboxylic acid or derivatives
Urea
Carboxylic acid derivative
Carboxylic acid
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00048 g/L	ALOGPS
logP	4.71	ALOGPS
logP	8.21	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.32 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	188.9 m³·mol⁻¹	ChemAxon
Polarizability	70.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0254186

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8387744

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10212249

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,2'-(4,4'-(4,4'-Methylenebis(2-chloro-4,1-phenylene))bis(azanediyl)bis(oxomethylene)bis(azanediyl)bis(4,1-phenylene))bis(oxy)bis(2-Methylpropanoic acid) (CFc000233711)

MOL for CFc000233711 (2,2'-(4,4'-(4,4'-Methylenebis(2-chloro-4,1-phenylene))bis(azanediyl)bis(oxomethylene)bis(azanediyl)bis(4,1-phenylene))bis(oxy)bis(2-Methylpropanoic acid))

3D MOL for CFc000233711 (2,2'-(4,4'-(4,4'-Methylenebis(2-chloro-4,1-phenylene))bis(azanediyl)bis(oxomethylene)bis(azanediyl)bis(4,1-phenylene))bis(oxy)bis(2-Methylpropanoic acid))

3D SDF for CFc000233711 (2,2'-(4,4'-(4,4'-Methylenebis(2-chloro-4,1-phenylene))bis(azanediyl)bis(oxomethylene)bis(azanediyl)bis(4,1-phenylene))bis(oxy)bis(2-Methylpropanoic acid))

3D-SDF for CFc000233711 (2,2'-(4,4'-(4,4'-Methylenebis(2-chloro-4,1-phenylene))bis(azanediyl)bis(oxomethylene)bis(azanediyl)bis(4,1-phenylene))bis(oxy)bis(2-Methylpropanoic acid))

PDB for CFc000233711 (2,2'-(4,4'-(4,4'-Methylenebis(2-chloro-4,1-phenylene))bis(azanediyl)bis(oxomethylene)bis(azanediyl)bis(4,1-phenylene))bis(oxy)bis(2-Methylpropanoic acid))

3D PDB for CFc000233711 (2,2'-(4,4'-(4,4'-Methylenebis(2-chloro-4,1-phenylene))bis(azanediyl)bis(oxomethylene)bis(azanediyl)bis(4,1-phenylene))bis(oxy)bis(2-Methylpropanoic acid))

SMILES for CFc000233711 (2,2'-(4,4'-(4,4'-Methylenebis(2-chloro-4,1-phenylene))bis(azanediyl)bis(oxomethylene)bis(azanediyl)bis(4,1-phenylene))bis(oxy)bis(2-Methylpropanoic acid))

INCHI for CFc000233711 (2,2'-(4,4'-(4,4'-Methylenebis(2-chloro-4,1-phenylene))bis(azanediyl)bis(oxomethylene)bis(azanediyl)bis(4,1-phenylene))bis(oxy)bis(2-Methylpropanoic acid))

Structure for CFc000233711 (2,2'-(4,4'-(4,4'-Methylenebis(2-chloro-4,1-phenylene))bis(azanediyl)bis(oxomethylene)bis(azanediyl)bis(4,1-phenylene))bis(oxy)bis(2-Methylpropanoic acid))

3D Structure for CFc000233711 (2,2'-(4,4'-(4,4'-Methylenebis(2-chloro-4,1-phenylene))bis(azanediyl)bis(oxomethylene)bis(azanediyl)bis(4,1-phenylene))bis(oxy)bis(2-Methylpropanoic acid))