methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-6-methoxypyridine-4-carboxylate

C29H30ClF2N3O4 — CID 67181850

IUPACmethyl 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-6-methoxypyridine-4-carboxylate
SMILESCOC(=O)c1cc(OC)nc(OCC(C2CCCCC2)C2(c3ccc(Cl)cc3)Nc3cc(F)c(F)cc3N2)c1
InChIInChI=1S/C29H30ClF2N3O4/c1-37-26-12-18(28(36)38-2)13-27(33-26)39-16-21(17-6-4-3-5-7-17)29(19-8-10-20(30)11-9-19)34-24-14-22(31)23(32)15-25(24)35-29/h8-15,17,21,34-35H,3-7,16H2,1-2H3
InChIKeyZQWQYAAYVCCLFC-UHFFFAOYSA-N
MW558.03 g/mol
LogP6.77
Rot. Bonds8

About methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-6-methoxypyridine-4-carboxylate

methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-6-methoxypyridine-4-carboxylate (PubChem CID 67181850) has the molecular formula C29H30ClF2N3O4 and a molecular weight of 558.03 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-6-methoxypyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-6-methoxypyridine-4-carboxylate
PubChem CID67181850
Molecular FormulaC29H30ClF2N3O4
Molecular Weight558.03 g/mol
Exact Mass557.19
IUPAC Namemethyl 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-6-methoxypyridine-4-carboxylate
SMILESCOC(=O)c1cc(OC)nc(OCC(C2CCCCC2)C2(c3ccc(Cl)cc3)Nc3cc(F)c(F)cc3N2)c1
InChIInChI=1S/C29H30ClF2N3O4/c1-37-26-12-18(28(36)38-2)13-27(33-26)39-16-21(17-6-4-3-5-7-17)29(19-8-10-20(30)11-9-19)34-24-14-22(31)23(32)15-25(24)35-29/h8-15,17,21,34-35H,3-7,16H2,1-2H3
InChIKeyZQWQYAAYVCCLFC-UHFFFAOYSA-N
XLogP6.77
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.03
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-6-methoxypyridine-4-carboxylate?
The IUPAC name of methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-6-methoxypyridine-4-carboxylate (CID 67181850) is methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-6-methoxypyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-6-methoxypyridine-4-carboxylate?
The canonical SMILES for methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-6-methoxypyridine-4-carboxylate is COC(=O)c1cc(OC)nc(OCC(C2CCCCC2)C2(c3ccc(Cl)cc3)Nc3cc(F)c(F)cc3N2)c1.
What is the InChIKey of methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-6-methoxypyridine-4-carboxylate?
The InChIKey is ZQWQYAAYVCCLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N3O4/c1-37-26-12-18(28(36)38-2)13-27(33-26)39-16-21(17-6-4-3-5-7-17)29(19-8-10-20(30)11-9-19)34-24-14-22(31)23(32)15-25(24)35-29/h8-15,17,21,34-35H,3-7,16H2,1-2H3.
What are the key properties of methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-6-methoxypyridine-4-carboxylate?
methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-6-methoxypyridine-4-carboxylate has a molecular weight of 558.03 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylethoxy]-6-methoxypyridine-4-carboxylate is sourced from PubChem (CID 67181850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).