2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid

C31H26ClN3O3 — CID 155558340

IUPAC2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2cccc(Cl)c2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C31H26ClN3O3/c1-2-9-25(19-10-4-3-5-11-19)35-30(36)20-16-17-21(23(18-20)31(37)38)22-12-8-13-24(32)28(22)29-33-26-14-6-7-15-27(26)34-29/h3-8,10-18,25H,2,9H2,1H3,(H,33,34)(H,35,36)(H,37,38)/t25-/m1/s1
InChIKeyZKKMYACBBTWSLG-RUZDIDTESA-N
MW524.02 g/mol
LogP7.52
Rot. Bonds8

About 2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid

2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (PubChem CID 155558340) has the molecular formula C31H26ClN3O3 and a molecular weight of 524.02 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
PubChem CID155558340
Molecular FormulaC31H26ClN3O3
Molecular Weight524.02 g/mol
Exact Mass523.17
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2cccc(Cl)c2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C31H26ClN3O3/c1-2-9-25(19-10-4-3-5-11-19)35-30(36)20-16-17-21(23(18-20)31(37)38)22-12-8-13-24(32)28(22)29-33-26-14-6-7-15-27(26)34-29/h3-8,10-18,25H,2,9H2,1H3,(H,33,34)(H,35,36)(H,37,38)/t25-/m1/s1
InChIKeyZKKMYACBBTWSLG-RUZDIDTESA-N
XLogP7.52
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.02
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(1R)-3-hydroxy-3-methyl-1-phenylbutyl]carbamoyl]benzoic acid
CID 154995881
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid
CID 155004108
2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
CID 154995850
2-[2-chloro-6-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154995933
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid
CID 155004136
2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
CID 154996059
2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid
CID 154603336
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide
CID 154995998
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-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3,3-dimethyl-1-phenylbutyl)carbamoyl]benzoic acid
CID 154996077
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]benzoic acid
CID 154995969
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide
CID 154603369

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (CID 155558340) is 2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is CCC[C@@H](NC(=O)c1ccc(-c2cccc(Cl)c2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The InChIKey is ZKKMYACBBTWSLG-RUZDIDTESA-N. The full InChI is InChI=1S/C31H26ClN3O3/c1-2-9-25(19-10-4-3-5-11-19)35-30(36)20-16-17-21(23(18-20)31(37)38)22-12-8-13-24(32)28(22)29-33-26-14-6-7-15-27(26)34-29/h3-8,10-18,25H,2,9H2,1H3,(H,33,34)(H,35,36)(H,37,38)/t25-/m1/s1.
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid has a molecular weight of 524.02 g/mol, XLogP of 7.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is sourced from PubChem (CID 155558340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).