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

C28H24ClF3N2O3 — CID 89454432

IUPAC4-[1-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethoxy]-3-fluorobenzoic acid
SMILESCC(Oc1ccc(C(=O)O)cc1F)C1CCCCC1n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C28H24ClF3N2O3/c1-15(37-26-11-8-17(28(35)36)12-22(26)32)19-4-2-3-5-24(19)34-25-14-21(31)20(30)13-23(25)33-27(34)16-6-9-18(29)10-7-16/h6-15,19,24H,2-5H2,1H3,(H,35,36)
InChIKeyJXFCOGQLSUJXNW-UHFFFAOYSA-N
MW528.96 g/mol
LogP7.67
Rot. Bonds6

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

4-[1-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethoxy]-3-fluorobenzoic acid (PubChem CID 89454432) has the molecular formula C28H24ClF3N2O3 and a molecular weight of 528.96 g/mol. Its IUPAC name is 4-[1-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethoxy]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethoxy]-3-fluorobenzoic acid
PubChem CID89454432
Molecular FormulaC28H24ClF3N2O3
Molecular Weight528.96 g/mol
Exact Mass528.14
IUPAC Name4-[1-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethoxy]-3-fluorobenzoic acid
SMILESCC(Oc1ccc(C(=O)O)cc1F)C1CCCCC1n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C28H24ClF3N2O3/c1-15(37-26-11-8-17(28(35)36)12-22(26)32)19-4-2-3-5-24(19)34-25-14-21(31)20(30)13-23(25)33-27(34)16-6-9-18(29)10-7-16/h6-15,19,24H,2-5H2,1H3,(H,35,36)
InChIKeyJXFCOGQLSUJXNW-UHFFFAOYSA-N
XLogP7.67
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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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Related Compounds

4-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid
CID 46183723
2-(4-chlorophenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516040
methyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate
CID 66619490
4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid
CID 66619283
4-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]-3-fluorobenzoic acid
CID 91307309
N-benzyl-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclopentylacetamide
CID 66619313
2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-phenylacetamide
CID 141238102
1-cyclopentyl-2-(3,4-diethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515674
2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethanol
CID 66619310
N-benzyl-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclopropylacetamide
CID 66619256
1-cyclopentyl-2-(3-fluorophenyl)benzimidazole-5-carboxylic acid
CID 23515701
methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate
CID 66619243

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethoxy]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethoxy]-3-fluorobenzoic acid (CID 89454432) is 4-[1-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethoxy]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethoxy]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethoxy]-3-fluorobenzoic acid is CC(Oc1ccc(C(=O)O)cc1F)C1CCCCC1n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21.
What is the InChIKey of 4-[1-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethoxy]-3-fluorobenzoic acid?
The InChIKey is JXFCOGQLSUJXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N2O3/c1-15(37-26-11-8-17(28(35)36)12-22(26)32)19-4-2-3-5-24(19)34-25-14-21(31)20(30)13-23(25)33-27(34)16-6-9-18(29)10-7-16/h6-15,19,24H,2-5H2,1H3,(H,35,36).
What are the key properties of 4-[1-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethoxy]-3-fluorobenzoic acid?
4-[1-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethoxy]-3-fluorobenzoic acid has a molecular weight of 528.96 g/mol, XLogP of 7.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethoxy]-3-fluorobenzoic acid is sourced from PubChem (CID 89454432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).