2-[5-chloro-2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid

C32H28ClN3O3 — CID 154603397

IUPAC2-[5-chloro-2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccc(C)cc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C32H28ClN3O3/c1-3-7-27(20-8-5-4-6-9-20)36-31(37)21-11-13-23(26(17-21)32(38)39)25-18-22(33)12-14-24(25)30-34-28-15-10-19(2)16-29(28)35-30/h4-6,8-18,27H,3,7H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)/t27-/m1/s1
InChIKeyIBBGIFWIAFIMHZ-HHHXNRCGSA-N
MW538.05 g/mol
LogP7.83
Rot. Bonds8

About 2-[5-chloro-2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid

2-[5-chloro-2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (PubChem CID 154603397) has the molecular formula C32H28ClN3O3 and a molecular weight of 538.05 g/mol. Its IUPAC name is 2-[5-chloro-2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[5-chloro-2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
PubChem CID154603397
Molecular FormulaC32H28ClN3O3
Molecular Weight538.05 g/mol
Exact Mass537.18
IUPAC Name2-[5-chloro-2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccc(C)cc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C32H28ClN3O3/c1-3-7-27(20-8-5-4-6-9-20)36-31(37)21-11-13-23(26(17-21)32(38)39)25-18-22(33)12-14-24(25)30-34-28-15-10-19(2)16-29(28)35-30/h4-6,8-18,27H,3,7H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)/t27-/m1/s1
InChIKeyIBBGIFWIAFIMHZ-HHHXNRCGSA-N
XLogP7.83
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.05
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[5-chloro-2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (CID 154603397) is 2-[5-chloro-2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[5-chloro-2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[5-chloro-2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is CCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccc(C)cc3[nH]2)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[5-chloro-2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The InChIKey is IBBGIFWIAFIMHZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H28ClN3O3/c1-3-7-27(20-8-5-4-6-9-20)36-31(37)21-11-13-23(26(17-21)32(38)39)25-18-22(33)12-14-24(25)30-34-28-15-10-19(2)16-29(28)35-30/h4-6,8-18,27H,3,7H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)/t27-/m1/s1.
What are the key properties of 2-[5-chloro-2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
2-[5-chloro-2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid has a molecular weight of 538.05 g/mol, XLogP of 7.83, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is sourced from PubChem (CID 154603397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).