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

C28H27ClF2N2O3 — CID 66619466

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

4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]benzoic acid (PubChem CID 66619466) has the molecular formula C28H27ClF2N2O3 and a molecular weight of 512.98 g/mol. Its IUPAC name is 4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]benzoic acid
• PubChem CID: 66619466
• Molecular Formula: C28H27ClF2N2O3
• Molecular Weight: 512.98 g/mol
• Exact Mass: 512.17
• IUPAC Name: 4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]benzoic acid
• SMILES: O=C(O)c1ccc(OCC(C2CCCCC2)C2(c3ccc(Cl)cc3)Nc3cc(F)c(F)cc3N2)cc1
• InChI: InChI=1S/C28H27ClF2N2O3/c29-20-10-8-19(9-11-20)28(32-25-14-23(30)24(31)15-26(25)33-28)22(17-4-2-1-3-5-17)16-36-21-12-6-18(7-13-21)27(34)35/h6-15,17,22,32-33H,1-5,16H2,(H,34,35)
• InChIKey: XJGYIBPCPNMYFG-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.98
LogP ≤ 5	7.28
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]benzoic acid?

The IUPAC name of 4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]benzoic acid (CID 66619466) is 4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]benzoic acid.

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

The canonical SMILES for 4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]benzoic acid is O=C(O)c1ccc(OCC(C2CCCCC2)C2(c3ccc(Cl)cc3)Nc3cc(F)c(F)cc3N2)cc1.

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

The InChIKey is XJGYIBPCPNMYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N2O3/c29-20-10-8-19(9-11-20)28(32-25-14-23(30)24(31)15-26(25)33-28)22(17-4-2-1-3-5-17)16-36-21-12-6-18(7-13-21)27(34)35/h6-15,17,22,32-33H,1-5,16H2,(H,34,35).

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

4-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]benzoic acid has a molecular weight of 512.98 g/mol, XLogP of 7.28, 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]benzoic acid is sourced from PubChem (CID 66619466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).