ChemFOnt: Showing chemical card for 3-Carboxylic acid-picumast (CFc000225368)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:40 UTC

Chemfont ID

CFc000225368

Molecule Identification

Common Name

3-Carboxylic acid-picumast

Definition

3-Carboxylic acid-picumast belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on 3-Carboxylic acid-picumast.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Carboxylate-picumast	Generator

Chemical Formula

C₂₅H₂₇ClN₂O₅

Average Molecular Weight

470.95

Monoisotopic Molecular Weight

470.1608497

IUPAC Name

7-(3-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}propoxy)-4-methyl-2-oxo-2H-chromene-3-carboxylic acid

Traditional Name

7-(3-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}propoxy)-4-methyl-2-oxochromene-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=C(C(O)=O)C(=O)OC2=C1C=CC(OCCCN1CCN(CC3=CC=C(Cl)C=C3)CC1)=C2

InChI Identifier

InChI=1S/C25H27ClN2O5/c1-17-21-8-7-20(15-22(21)33-25(31)23(17)24(29)30)32-14-2-9-27-10-12-28(13-11-27)16-18-3-5-19(26)6-4-18/h3-8,15H,2,9-14,16H2,1H3,(H,29,30)

InChI Key

XYJFEDCQMSDMKX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
1-benzopyran
Benzopyran
Phenylmethylamine
Benzylamine
Alkyl aryl ether
Halobenzene
Pyranone
N-alkylpiperazine
Aralkylamine
Chlorobenzene
1,4-diazinane
Aryl chloride
Aryl halide
Piperazine
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Lactone
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Amino acid
Oxacycle
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Amine
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organochloride
Organohalogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.032 g/L	ALOGPS
logP	3.71	ALOGPS
logP	1.04	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.64	ChemAxon
pKa (Strongest Basic)	7.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	79.31 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	126.72 m³·mol⁻¹	ChemAxon
Polarizability	50.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0245832

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

113579

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128093

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Carboxylic acid-picumast (CFc000225368)

MOL for CFc000225368 (3-Carboxylic acid-picumast)

3D MOL for CFc000225368 (3-Carboxylic acid-picumast)

3D SDF for CFc000225368 (3-Carboxylic acid-picumast)

3D-SDF for CFc000225368 (3-Carboxylic acid-picumast)

PDB for CFc000225368 (3-Carboxylic acid-picumast)

3D PDB for CFc000225368 (3-Carboxylic acid-picumast)

SMILES for CFc000225368 (3-Carboxylic acid-picumast)

INCHI for CFc000225368 (3-Carboxylic acid-picumast)

Structure for CFc000225368 (3-Carboxylic acid-picumast)

3D Structure for CFc000225368 (3-Carboxylic acid-picumast)