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

C29H27ClF2N2O3 — CID 126962445

IUPAC4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1OC[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C29H27ClF2N2O3/c1-17-13-20(29(35)36)9-12-27(17)37-16-26(18-5-3-2-4-6-18)34-25-15-23(32)22(31)14-24(25)33-28(34)19-7-10-21(30)11-8-19/h7-15,18,26H,2-6,16H2,1H3,(H,35,36)/t26-/m1/s1
InChIKeySZZVLVHATDTVCQ-AREMUKBSSA-N
MW525.00 g/mol
LogP7.84
Rot. Bonds7

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

4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-methylbenzoic acid (PubChem CID 126962445) has the molecular formula C29H27ClF2N2O3 and a molecular weight of 525.00 g/mol. Its IUPAC name is 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-methylbenzoic acid
PubChem CID126962445
Molecular FormulaC29H27ClF2N2O3
Molecular Weight525.00 g/mol
Exact Mass524.17
IUPAC Name4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1OC[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C29H27ClF2N2O3/c1-17-13-20(29(35)36)9-12-27(17)37-16-26(18-5-3-2-4-6-18)34-25-15-23(32)22(31)14-24(25)33-28(34)19-7-10-21(30)11-8-19/h7-15,18,26H,2-6,16H2,1H3,(H,35,36)/t26-/m1/s1
InChIKeySZZVLVHATDTVCQ-AREMUKBSSA-N
XLogP7.84
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.00
LogP ≤ 57.84
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-methylbenzoic acid?
The IUPAC name of 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-methylbenzoic acid (CID 126962445) is 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-methylbenzoic acid?
The canonical SMILES for 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1OC[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21.
What is the InChIKey of 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-methylbenzoic acid?
The InChIKey is SZZVLVHATDTVCQ-AREMUKBSSA-N. The full InChI is InChI=1S/C29H27ClF2N2O3/c1-17-13-20(29(35)36)9-12-27(17)37-16-26(18-5-3-2-4-6-18)34-25-15-23(32)22(31)14-24(25)33-28(34)19-7-10-21(30)11-8-19/h7-15,18,26H,2-6,16H2,1H3,(H,35,36)/t26-/m1/s1.
What are the key properties of 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-methylbenzoic acid?
4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-methylbenzoic acid has a molecular weight of 525.00 g/mol, XLogP of 7.84, 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-methylbenzoic acid is sourced from PubChem (CID 126962445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).