4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid

C28H24ClF3N2O3 — CID 126962415

IUPAC4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(OC[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1
InChIInChI=1S/C28H24ClF3N2O3/c29-19-9-6-17(7-10-19)27-33-23-13-20(30)21(31)14-24(23)34(27)25(16-4-2-1-3-5-16)15-37-26-11-8-18(28(35)36)12-22(26)32/h6-14,16,25H,1-5,15H2,(H,35,36)/t25-/m1/s1
InChIKeyCPOSGAZIIDJVMJ-RUZDIDTESA-N
MW528.96 g/mol
LogP7.67
Rot. Bonds7

About 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid

4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid (PubChem CID 126962415) has the molecular formula C28H24ClF3N2O3 and a molecular weight of 528.96 g/mol. Its IUPAC name is 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid
PubChem CID126962415
Molecular FormulaC28H24ClF3N2O3
Molecular Weight528.96 g/mol
Exact Mass528.14
IUPAC Name4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(OC[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1
InChIInChI=1S/C28H24ClF3N2O3/c29-19-9-6-17(7-10-19)27-33-23-13-20(30)21(31)14-24(23)34(27)25(16-4-2-1-3-5-16)15-37-26-11-8-18(28(35)36)12-22(26)32/h6-14,16,25H,1-5,15H2,(H,35,36)/t25-/m1/s1
InChIKeyCPOSGAZIIDJVMJ-RUZDIDTESA-N
XLogP7.67
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.96
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid?
The IUPAC name of 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid (CID 126962415) is 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid is O=C(O)c1ccc(OC[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1.
What is the InChIKey of 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid?
The InChIKey is CPOSGAZIIDJVMJ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H24ClF3N2O3/c29-19-9-6-17(7-10-19)27-33-23-13-20(30)21(31)14-24(23)34(27)25(16-4-2-1-3-5-16)15-37-26-11-8-18(28(35)36)12-22(26)32/h6-14,16,25H,1-5,15H2,(H,35,36)/t25-/m1/s1.
What are the key properties of 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid?
4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid has a molecular weight of 528.96 g/mol, XLogP of 7.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid is sourced from PubChem (CID 126962415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).