2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid

C30H23ClN2O3 — CID 160755876

IUPAC2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid
SMILESC[C@@H](CC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C30H23ClN2O3/c1-18(19-7-3-2-4-8-19)15-28(34)20-11-13-22(25(16-20)30(35)36)24-17-21(31)12-14-23(24)29-32-26-9-5-6-10-27(26)33-29/h2-14,16-18H,15H2,1H3,(H,32,33)(H,35,36)/t18-/m0/s1
InChIKeyRXKQJPDQBPYETB-SFHVURJKSA-N
MW494.98 g/mol
LogP7.62
Rot. Bonds7

About 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid

2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid (PubChem CID 160755876) has the molecular formula C30H23ClN2O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid
PubChem CID160755876
Molecular FormulaC30H23ClN2O3
Molecular Weight494.98 g/mol
Exact Mass494.14
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid
SMILESC[C@@H](CC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C30H23ClN2O3/c1-18(19-7-3-2-4-8-19)15-28(34)20-11-13-22(25(16-20)30(35)36)24-17-21(31)12-14-23(24)29-32-26-9-5-6-10-27(26)33-29/h2-14,16-18H,15H2,1H3,(H,32,33)(H,35,36)/t18-/m0/s1
InChIKeyRXKQJPDQBPYETB-SFHVURJKSA-N
XLogP7.62
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]benzoic acid
CID 154995969
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3,3-dimethyl-1-phenylbutyl)carbamoyl]benzoic acid
CID 154996077
2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 158678688
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid
CID 142531751
2-[2-(1H-benzimidazol-2-yl)-5-(trifluoromethyl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 157332603
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide
CID 154603369
5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid
CID 155004174
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide
CID 154995998
2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid
CID 154603336
2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155004162
2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 159768577
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(1R)-3-hydroxy-3-methyl-1-phenylbutyl]carbamoyl]benzoic acid
CID 154995881

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid (CID 160755876) is 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid is C[C@@H](CC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid?
The InChIKey is RXKQJPDQBPYETB-SFHVURJKSA-N. The full InChI is InChI=1S/C30H23ClN2O3/c1-18(19-7-3-2-4-8-19)15-28(34)20-11-13-22(25(16-20)30(35)36)24-17-21(31)12-14-23(24)29-32-26-9-5-6-10-27(26)33-29/h2-14,16-18H,15H2,1H3,(H,32,33)(H,35,36)/t18-/m0/s1.
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid?
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid has a molecular weight of 494.98 g/mol, XLogP of 7.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid is sourced from PubChem (CID 160755876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).