2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid

C22H20N2O4 — CID 74058096

IUPAC2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
SMILESO=C(O)C=Cc1ccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCC2)cc1
InChIInChI=1S/C22H20N2O4/c25-20(26)12-7-14-5-8-15(9-6-14)21-23-18-13-16(22(27)28)10-11-19(18)24(21)17-3-1-2-4-17/h5-13,17H,1-4H2,(H,25,26)(H,27,28)
InChIKeyJZVASYFPWDQDSS-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.61
Rot. Bonds5

About 2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid

2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid (PubChem CID 74058096) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
PubChem CID74058096
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
SMILESO=C(O)C=Cc1ccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCC2)cc1
InChIInChI=1S/C22H20N2O4/c25-20(26)12-7-14-5-8-15(9-6-14)21-23-18-13-16(22(27)28)10-11-19(18)24(21)17-3-1-2-4-17/h5-13,17H,1-4H2,(H,25,26)(H,27,28)
InChIKeyJZVASYFPWDQDSS-UHFFFAOYSA-N
XLogP4.61
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516040
2-(3-carboxy-4-hydroxyphenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 135730670
1-cyclohexyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)benzimidazole-5-carboxylic acid
CID 68925913
1-cyclopentyl-2-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid
CID 23515705
1-cyclopentyl-2-(3-fluorophenyl)benzimidazole-5-carboxylic acid
CID 23515701
(E)-3-[4-[[(2R)-2-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid
CID 6479969
1-cyclopentyl-2-[4-[(4-methylphenyl)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515819
1-cyclopentyl-2-(3,4-diethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515674
(E)-3-[4-[[1-[[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 6479979
1-cyclopentyl-2-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzimidazole-5-carboxylic acid
CID 23515765
(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid
CID 6479949
1-cyclopentyl-2-[3-(3-hydroxypropyl)phenyl]benzimidazole-5-carboxylic acid
CID 71216208

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid (CID 74058096) is 2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid is O=C(O)C=Cc1ccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCC2)cc1.
What is the InChIKey of 2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
The InChIKey is JZVASYFPWDQDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c25-20(26)12-7-14-5-8-15(9-6-14)21-23-18-13-16(22(27)28)10-11-19(18)24(21)17-3-1-2-4-17/h5-13,17H,1-4H2,(H,25,26)(H,27,28).
What are the key properties of 2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid has a molecular weight of 376.41 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 74058096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).