methyl 4-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3,5-difluorobenzoate

C30H27ClF4N2O3 — CID 66619220

IUPACmethyl 4-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(OCC(C2CCCCC2)n2c(-c3ccc(Cl)cc3C)nc3cc(F)c(F)cc32)c(F)c1
InChIInChI=1S/C30H27ClF4N2O3/c1-16-10-19(31)8-9-20(16)29-36-25-13-21(32)22(33)14-26(25)37(29)27(17-6-4-3-5-7-17)15-40-28-23(34)11-18(12-24(28)35)30(38)39-2/h8-14,17,27H,3-7,15H2,1-2H3
InChIKeyWTJYVADMYCCYPT-UHFFFAOYSA-N
MW575.00 g/mol
LogP8.21
Rot. Bonds7

About methyl 4-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3,5-difluorobenzoate

methyl 4-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3,5-difluorobenzoate (PubChem CID 66619220) has the molecular formula C30H27ClF4N2O3 and a molecular weight of 575.00 g/mol. Its IUPAC name is methyl 4-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3,5-difluorobenzoate
PubChem CID66619220
Molecular FormulaC30H27ClF4N2O3
Molecular Weight575.00 g/mol
Exact Mass574.16
IUPAC Namemethyl 4-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(OCC(C2CCCCC2)n2c(-c3ccc(Cl)cc3C)nc3cc(F)c(F)cc32)c(F)c1
InChIInChI=1S/C30H27ClF4N2O3/c1-16-10-19(31)8-9-20(16)29-36-25-13-21(32)22(33)14-26(25)37(29)27(17-6-4-3-5-7-17)15-40-28-23(34)11-18(12-24(28)35)30(38)39-2/h8-14,17,27H,3-7,15H2,1-2H3
InChIKeyWTJYVADMYCCYPT-UHFFFAOYSA-N
XLogP8.21
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.00
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3,5-difluorobenzoate?
The IUPAC name of methyl 4-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3,5-difluorobenzoate (CID 66619220) is methyl 4-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3,5-difluorobenzoate.
What is the SMILES notation for methyl 4-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3,5-difluorobenzoate?
The canonical SMILES for methyl 4-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3,5-difluorobenzoate is COC(=O)c1cc(F)c(OCC(C2CCCCC2)n2c(-c3ccc(Cl)cc3C)nc3cc(F)c(F)cc32)c(F)c1.
What is the InChIKey of methyl 4-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3,5-difluorobenzoate?
The InChIKey is WTJYVADMYCCYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF4N2O3/c1-16-10-19(31)8-9-20(16)29-36-25-13-21(32)22(33)14-26(25)37(29)27(17-6-4-3-5-7-17)15-40-28-23(34)11-18(12-24(28)35)30(38)39-2/h8-14,17,27H,3-7,15H2,1-2H3.
What are the key properties of methyl 4-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3,5-difluorobenzoate?
methyl 4-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3,5-difluorobenzoate has a molecular weight of 575.00 g/mol, XLogP of 8.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(4-chloro-2-methylphenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3,5-difluorobenzoate is sourced from PubChem (CID 66619220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).