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

C31H25Cl2N3O3 — CID 154603335

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

2-[5-chloro-2-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (PubChem CID 154603335) has the molecular formula C31H25Cl2N3O3 and a molecular weight of 558.47 g/mol. Its IUPAC name is 2-[5-chloro-2-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-2-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
• PubChem CID: 154603335
• Molecular Formula: C31H25Cl2N3O3
• Molecular Weight: 558.47 g/mol
• Exact Mass: 557.13
• IUPAC Name: 2-[5-chloro-2-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
• SMILES: CCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccc(Cl)cc3[nH]2)c(C(=O)O)c1)c1ccccc1
• InChI: InChI=1S/C31H25Cl2N3O3/c1-2-6-26(18-7-4-3-5-8-18)36-30(37)19-9-12-22(25(15-19)31(38)39)24-16-20(32)10-13-23(24)29-34-27-14-11-21(33)17-28(27)35-29/h3-5,7-17,26H,2,6H2,1H3,(H,34,35)(H,36,37)(H,38,39)/t26-/m1/s1
• InChIKey: REBIPNGGWOCGHZ-AREMUKBSSA-N
• XLogP: 8.17
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.47
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[5-chloro-2-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (CID 154603335) is 2-[5-chloro-2-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[5-chloro-2-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[5-chloro-2-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is CCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccc(Cl)cc3[nH]2)c(C(=O)O)c1)c1ccccc1.

What is the InChIKey of 2-[5-chloro-2-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?

The InChIKey is REBIPNGGWOCGHZ-AREMUKBSSA-N. The full InChI is InChI=1S/C31H25Cl2N3O3/c1-2-6-26(18-7-4-3-5-8-18)36-30(37)19-9-12-22(25(15-19)31(38)39)24-16-20(32)10-13-23(24)29-34-27-14-11-21(33)17-28(27)35-29/h3-5,7-17,26H,2,6H2,1H3,(H,34,35)(H,36,37)(H,38,39)/t26-/m1/s1.

What are the key properties of 2-[5-chloro-2-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?

2-[5-chloro-2-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid has a molecular weight of 558.47 g/mol, XLogP of 8.17, 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-chloro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is sourced from PubChem (CID 154603335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).