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

C28H25ClF2N2O3 — CID 126962416

IUPAC4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]benzoic acid
SMILESO=C(O)c1ccc(OC[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C28H25ClF2N2O3/c29-20-10-6-18(7-11-20)27-32-24-14-22(30)23(31)15-25(24)33(27)26(17-4-2-1-3-5-17)16-36-21-12-8-19(9-13-21)28(34)35/h6-15,17,26H,1-5,16H2,(H,34,35)/t26-/m1/s1
InChIKeyDLAMZHRFSSYYFX-AREMUKBSSA-N
MW510.97 g/mol
LogP7.53
Rot. Bonds7

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

4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]benzoic acid (PubChem CID 126962416) has the molecular formula C28H25ClF2N2O3 and a molecular weight of 510.97 g/mol. Its IUPAC name is 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]benzoic acid
PubChem CID126962416
Molecular FormulaC28H25ClF2N2O3
Molecular Weight510.97 g/mol
Exact Mass510.15
IUPAC Name4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]benzoic acid
SMILESO=C(O)c1ccc(OC[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C28H25ClF2N2O3/c29-20-10-6-18(7-11-20)27-32-24-14-22(30)23(31)15-25(24)33(27)26(17-4-2-1-3-5-17)16-36-21-12-8-19(9-13-21)28(34)35/h6-15,17,26H,1-5,16H2,(H,34,35)/t26-/m1/s1
InChIKeyDLAMZHRFSSYYFX-AREMUKBSSA-N
XLogP7.53
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.97
LogP ≤ 57.53
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]benzoic acid?
The IUPAC name of 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]benzoic acid (CID 126962416) is 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]benzoic acid?
The canonical SMILES for 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]benzoic acid is O=C(O)c1ccc(OC[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1.
What is the InChIKey of 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]benzoic acid?
The InChIKey is DLAMZHRFSSYYFX-AREMUKBSSA-N. The full InChI is InChI=1S/C28H25ClF2N2O3/c29-20-10-6-18(7-11-20)27-32-24-14-22(30)23(31)15-25(24)33(27)26(17-4-2-1-3-5-17)16-36-21-12-8-19(9-13-21)28(34)35/h6-15,17,26H,1-5,16H2,(H,34,35)/t26-/m1/s1.
What are the key properties of 4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]benzoic acid?
4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]benzoic acid has a molecular weight of 510.97 g/mol, XLogP of 7.53, 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]benzoic acid is sourced from PubChem (CID 126962416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).