methyl 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]benzoate

C23H17ClF2N2O3 — CID 67049949

IUPACmethyl 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(-c3ccc(Cl)cc3OC)nc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C23H17ClF2N2O3/c1-30-21-9-15(24)7-8-16(21)22-27-19-10-17(25)18(26)11-20(19)28(22)12-13-3-5-14(6-4-13)23(29)31-2/h3-11H,12H2,1-2H3
InChIKeyRRYIYQAOMVCHHK-UHFFFAOYSA-N
MW442.85 g/mol
LogP5.48
Rot. Bonds5

About methyl 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]benzoate

methyl 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]benzoate (PubChem CID 67049949) has the molecular formula C23H17ClF2N2O3 and a molecular weight of 442.85 g/mol. Its IUPAC name is methyl 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]benzoate
PubChem CID67049949
Molecular FormulaC23H17ClF2N2O3
Molecular Weight442.85 g/mol
Exact Mass442.09
IUPAC Namemethyl 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(-c3ccc(Cl)cc3OC)nc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C23H17ClF2N2O3/c1-30-21-9-15(24)7-8-16(21)22-27-19-10-17(25)18(26)11-20(19)28(22)12-13-3-5-14(6-4-13)23(29)31-2/h3-11H,12H2,1-2H3
InChIKeyRRYIYQAOMVCHHK-UHFFFAOYSA-N
XLogP5.48
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.85
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]benzoate (CID 67049949) is methyl 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c(-c3ccc(Cl)cc3OC)nc3cc(F)c(F)cc32)cc1.
What is the InChIKey of methyl 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]benzoate?
The InChIKey is RRYIYQAOMVCHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N2O3/c1-30-21-9-15(24)7-8-16(21)22-27-19-10-17(25)18(26)11-20(19)28(22)12-13-3-5-14(6-4-13)23(29)31-2/h3-11H,12H2,1-2H3.
What are the key properties of methyl 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]benzoate?
methyl 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]benzoate has a molecular weight of 442.85 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-chloro-2-methoxyphenyl)-5,6-difluorobenzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 67049949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).