methyl 4-[2-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethylsulfanyl]benzoate

C29H27ClF2N2O2S — CID 91144923

IUPACmethyl 4-[2-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethylsulfanyl]benzoate
SMILESCOC(=O)c1ccc(SCCC2(n3c(-c4ccc(Cl)cc4)nc4cc(F)c(F)cc43)CCCCC2)cc1
InChIInChI=1S/C29H27ClF2N2O2S/c1-36-28(35)20-7-11-22(12-8-20)37-16-15-29(13-3-2-4-14-29)34-26-18-24(32)23(31)17-25(26)33-27(34)19-5-9-21(30)10-6-19/h5-12,17-18H,2-4,13-16H2,1H3
InChIKeyZPJNHJZZJNNRPZ-UHFFFAOYSA-N
MW541.06 g/mol
LogP8.26
Rot. Bonds7

About methyl 4-[2-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethylsulfanyl]benzoate

methyl 4-[2-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethylsulfanyl]benzoate (PubChem CID 91144923) has the molecular formula C29H27ClF2N2O2S and a molecular weight of 541.06 g/mol. Its IUPAC name is methyl 4-[2-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethylsulfanyl]benzoate
PubChem CID91144923
Molecular FormulaC29H27ClF2N2O2S
Molecular Weight541.06 g/mol
Exact Mass540.14
IUPAC Namemethyl 4-[2-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethylsulfanyl]benzoate
SMILESCOC(=O)c1ccc(SCCC2(n3c(-c4ccc(Cl)cc4)nc4cc(F)c(F)cc43)CCCCC2)cc1
InChIInChI=1S/C29H27ClF2N2O2S/c1-36-28(35)20-7-11-22(12-8-20)37-16-15-29(13-3-2-4-14-29)34-26-18-24(32)23(31)17-25(26)33-27(34)19-5-9-21(30)10-6-19/h5-12,17-18H,2-4,13-16H2,1H3
InChIKeyZPJNHJZZJNNRPZ-UHFFFAOYSA-N
XLogP8.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.06
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethylsulfanyl]benzoate with MolForge

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Related Compounds

ethyl 4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]benzoate
CID 91152320
4-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]-3-fluorobenzoic acid
CID 91307309
methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate
CID 66619243
methyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate
CID 66619490
ethyl 2-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]acetate
CID 90870223
3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenyl]propanoic acid
CID 90691009
methyl 4-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3,5-difluorobenzoate
CID 66619220
4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid
CID 66619283
methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate
CID 4915364
methyl 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]benzoate
CID 67049949
2-(4-chlorophenyl)-1-(1-cyclohexyl-2-phenylsulfanylethyl)-5,6-difluorobenzimidazole
CID 141258345
2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethanol
CID 66619310

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethylsulfanyl]benzoate?
The IUPAC name of methyl 4-[2-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethylsulfanyl]benzoate (CID 91144923) is methyl 4-[2-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethylsulfanyl]benzoate.
What is the SMILES notation for methyl 4-[2-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethylsulfanyl]benzoate?
The canonical SMILES for methyl 4-[2-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethylsulfanyl]benzoate is COC(=O)c1ccc(SCCC2(n3c(-c4ccc(Cl)cc4)nc4cc(F)c(F)cc43)CCCCC2)cc1.
What is the InChIKey of methyl 4-[2-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethylsulfanyl]benzoate?
The InChIKey is ZPJNHJZZJNNRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N2O2S/c1-36-28(35)20-7-11-22(12-8-20)37-16-15-29(13-3-2-4-14-29)34-26-18-24(32)23(31)17-25(26)33-27(34)19-5-9-21(30)10-6-19/h5-12,17-18H,2-4,13-16H2,1H3.
What are the key properties of methyl 4-[2-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethylsulfanyl]benzoate?
methyl 4-[2-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethylsulfanyl]benzoate has a molecular weight of 541.06 g/mol, XLogP of 8.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethylsulfanyl]benzoate is sourced from PubChem (CID 91144923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).