2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid

C32H27ClN2O4 — CID 159768577

About 2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid

2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid (PubChem CID 159768577) has the molecular formula C32H27ClN2O4 and a molecular weight of 539.03 g/mol. Its IUPAC name is 2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
• PubChem CID: 159768577
• Molecular Formula: C32H27ClN2O4
• Molecular Weight: 539.03 g/mol
• Exact Mass: 538.17
• IUPAC Name: 2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
• SMILES: CCCC(CC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3ccc(O)cc3[nH]2)c(C(=O)O)c1)c1ccccc1
• InChI: InChI=1S/C32H27ClN2O4/c1-2-7-20(19-8-4-3-5-9-19)17-29(37)21-12-14-23(25(16-21)32(38)39)30-24(10-6-11-26(30)33)31-34-27-15-13-22(36)18-28(27)35-31/h3-6,8-16,18,20,36H,2,7,17H2,1H3,(H,34,35)(H,38,39)
• InChIKey: NFUZZWGYQAVYGK-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 103.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.03
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid?

The IUPAC name of 2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid (CID 159768577) is 2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid.

What is the SMILES notation for 2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid?

The canonical SMILES for 2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid is CCCC(CC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3ccc(O)cc3[nH]2)c(C(=O)O)c1)c1ccccc1.

What is the InChIKey of 2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid?

The InChIKey is NFUZZWGYQAVYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN2O4/c1-2-7-20(19-8-4-3-5-9-19)17-29(37)21-12-14-23(25(16-21)32(38)39)30-24(10-6-11-26(30)33)31-34-27-15-13-22(36)18-28(27)35-31/h3-6,8-16,18,20,36H,2,7,17H2,1H3,(H,34,35)(H,38,39).

What are the key properties of 2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid?

2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid has a molecular weight of 539.03 g/mol, XLogP of 8.11, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid is sourced from PubChem (CID 159768577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).