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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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).