4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid

C30H31ClF2N2O3 — CID 67182285

About 4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid

4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid (PubChem CID 67182285) has the molecular formula C30H31ClF2N2O3 and a molecular weight of 541.04 g/mol. Its IUPAC name is 4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid
• PubChem CID: 67182285
• Molecular Formula: C30H31ClF2N2O3
• Molecular Weight: 541.04 g/mol
• Exact Mass: 540.20
• IUPAC Name: 4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid
• SMILES: Cc1cc(C(=O)O)cc(C)c1OCC(C1CCCCC1)C1(c2ccc(Cl)cc2)Nc2cc(F)c(F)cc2N1
• InChI: InChI=1S/C30H31ClF2N2O3/c1-17-12-20(29(36)37)13-18(2)28(17)38-16-23(19-6-4-3-5-7-19)30(21-8-10-22(31)11-9-21)34-26-14-24(32)25(33)15-27(26)35-30/h8-15,19,23,34-35H,3-7,16H2,1-2H3,(H,36,37)
• InChIKey: XEPVKEGAVYQCKF-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.04
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?

The IUPAC name of 4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid (CID 67182285) is 4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid.

What is the SMILES notation for 4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?

The canonical SMILES for 4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1OCC(C1CCCCC1)C1(c2ccc(Cl)cc2)Nc2cc(F)c(F)cc2N1.

What is the InChIKey of 4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?

The InChIKey is XEPVKEGAVYQCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N2O3/c1-17-12-20(29(36)37)13-18(2)28(17)38-16-23(19-6-4-3-5-7-19)30(21-8-10-22(31)11-9-21)34-26-14-24(32)25(33)15-27(26)35-30/h8-15,19,23,34-35H,3-7,16H2,1-2H3,(H,36,37).

What are the key properties of 4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?

4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid has a molecular weight of 541.04 g/mol, XLogP of 7.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 67182285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).