ChemFOnt: Showing chemical card for (E)-7-[2-Morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid (CFc000227603)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:48 UTC

Chemfont ID

CFc000227603

Molecule Identification

Common Name

(E)-7-[2-Morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid

Definition

(4Z)-7-[(1S,2S,5R)-5-[([1,1'-Biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl]hept-4-enoic acid belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on (4Z)-7-[(1S,2S,5R)-5-[([1,1'-Biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl]hept-4-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4Z)-7-[(1S,2S,5R)-5-[([1,1'-Biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl]hept-4-enoate	Generator

Chemical Formula

C₂₉H₃₅NO₅

Average Molecular Weight

477.601

Monoisotopic Molecular Weight

477.251523231

IUPAC Name

7-[5-({[1,1'-biphenyl]-4-yl}methoxy)-2-(morpholin-4-yl)-3-oxocyclopentyl]hept-4-enoic acid

Traditional Name

7-(5-{[1,1'-biphenyl]-4-ylmethoxy}-2-(morpholin-4-yl)-3-oxocyclopentyl)hept-4-enoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC=CCCC1C(CC(=O)C1N1CCOCC1)OCC1=CC=C(C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C29H35NO5/c31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30/h1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33)

InChI Key

IOFUFYLETVNNRF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Benzylether
Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Fatty acyl
Fatty acid
Morpholine
Unsaturated fatty acid
Oxazinane
Amino acid or derivatives
Amino acid
Ketone
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Amine
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.0017 g/L	ALOGPS
logP	4.45	ALOGPS
logP	2.79	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	6.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.07 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	136.72 m³·mol⁻¹	ChemAxon
Polarizability	54.46 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0248067

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26458253

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53394242

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (E)-7-[2-Morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid (CFc000227603)

MOL for CFc000227603 ((E)-7-[2-Morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid)

3D MOL for CFc000227603 ((E)-7-[2-Morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid)

3D SDF for CFc000227603 ((E)-7-[2-Morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid)

3D-SDF for CFc000227603 ((E)-7-[2-Morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid)

PDB for CFc000227603 ((E)-7-[2-Morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid)

3D PDB for CFc000227603 ((E)-7-[2-Morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid)

SMILES for CFc000227603 ((E)-7-[2-Morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid)

INCHI for CFc000227603 ((E)-7-[2-Morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid)

Structure for CFc000227603 ((E)-7-[2-Morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid)

3D Structure for CFc000227603 ((E)-7-[2-Morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid)