2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[3-(2,4,6-trimethylphenyl)hexanoyl]benzoic acid

C35H31Cl2FN2O3 — CID 158697968

About 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[3-(2,4,6-trimethylphenyl)hexanoyl]benzoic acid

2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[3-(2,4,6-trimethylphenyl)hexanoyl]benzoic acid (PubChem CID 158697968) has the molecular formula C35H31Cl2FN2O3 and a molecular weight of 617.55 g/mol. Its IUPAC name is 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[3-(2,4,6-trimethylphenyl)hexanoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[3-(2,4,6-trimethylphenyl)hexanoyl]benzoic acid
• PubChem CID: 158697968
• Molecular Formula: C35H31Cl2FN2O3
• Molecular Weight: 617.55 g/mol
• Exact Mass: 616.17
• IUPAC Name: 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[3-(2,4,6-trimethylphenyl)hexanoyl]benzoic acid
• SMILES: CCCC(CC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3cc(Cl)c(F)cc3[nH]2)c(C(=O)O)c1)c1c(C)cc(C)cc1C
• InChI: InChI=1S/C35H31Cl2FN2O3/c1-5-7-22(32-19(3)12-18(2)13-20(32)4)15-31(41)21-10-11-23(25(14-21)35(42)43)33-24(8-6-9-26(33)36)34-39-29-16-27(37)28(38)17-30(29)40-34/h6,8-14,16-17,22H,5,7,15H2,1-4H3,(H,39,40)(H,42,43)
• InChIKey: IHEJUZHJVXNQOJ-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 83.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.55
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[3-(2,4,6-trimethylphenyl)hexanoyl]benzoic acid?

The IUPAC name of 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[3-(2,4,6-trimethylphenyl)hexanoyl]benzoic acid (CID 158697968) is 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[3-(2,4,6-trimethylphenyl)hexanoyl]benzoic acid.

What is the SMILES notation for 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[3-(2,4,6-trimethylphenyl)hexanoyl]benzoic acid?

The canonical SMILES for 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[3-(2,4,6-trimethylphenyl)hexanoyl]benzoic acid is CCCC(CC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3cc(Cl)c(F)cc3[nH]2)c(C(=O)O)c1)c1c(C)cc(C)cc1C.

What is the InChIKey of 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[3-(2,4,6-trimethylphenyl)hexanoyl]benzoic acid?

The InChIKey is IHEJUZHJVXNQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2FN2O3/c1-5-7-22(32-19(3)12-18(2)13-20(32)4)15-31(41)21-10-11-23(25(14-21)35(42)43)33-24(8-6-9-26(33)36)34-39-29-16-27(37)28(38)17-30(29)40-34/h6,8-14,16-17,22H,5,7,15H2,1-4H3,(H,39,40)(H,42,43).

What are the key properties of 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[3-(2,4,6-trimethylphenyl)hexanoyl]benzoic acid?

2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[3-(2,4,6-trimethylphenyl)hexanoyl]benzoic acid has a molecular weight of 617.55 g/mol, XLogP of 10.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[3-(2,4,6-trimethylphenyl)hexanoyl]benzoic acid is sourced from PubChem (CID 158697968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).