methyl 1-[3-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)-2-oxobenzimidazole-5-carboxylate

C22H15F3N2O4 — CID 164735018

IUPACmethyl 1-[3-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)-2-oxobenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)n(-c1ccc(F)cc1)c(=O)n2-c1cccc(OC(F)F)c1
InChIInChI=1S/C22H15F3N2O4/c1-30-20(28)13-5-10-18-19(11-13)26(15-8-6-14(23)7-9-15)22(29)27(18)16-3-2-4-17(12-16)31-21(24)25/h2-12,21H,1H3
InChIKeyBOYAWAYIBSMVPV-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.31
Rot. Bonds5

About methyl 1-[3-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)-2-oxobenzimidazole-5-carboxylate

methyl 1-[3-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)-2-oxobenzimidazole-5-carboxylate (PubChem CID 164735018) has the molecular formula C22H15F3N2O4 and a molecular weight of 428.37 g/mol. Its IUPAC name is methyl 1-[3-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)-2-oxobenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)-2-oxobenzimidazole-5-carboxylate
PubChem CID164735018
Molecular FormulaC22H15F3N2O4
Molecular Weight428.37 g/mol
Exact Mass428.10
IUPAC Namemethyl 1-[3-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)-2-oxobenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)n(-c1ccc(F)cc1)c(=O)n2-c1cccc(OC(F)F)c1
InChIInChI=1S/C22H15F3N2O4/c1-30-20(28)13-5-10-18-19(11-13)26(15-8-6-14(23)7-9-15)22(29)27(18)16-3-2-4-17(12-16)31-21(24)25/h2-12,21H,1H3
InChIKeyBOYAWAYIBSMVPV-UHFFFAOYSA-N
XLogP4.31
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
CID 163241902
methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate
CID 163242205
methyl 1-[3-(difluoromethoxy)phenyl]-7-fluoro-2-oxo-3H-benzimidazole-5-carboxylate
CID 164735061
1-[3-(difluoromethoxy)phenyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 164735102
methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate
CID 163242126
methyl 3-(4-fluorophenyl)-2-oxo-1H-benzimidazole-5-carboxylate
CID 164735105
1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 175457208
3-[(2S)-butan-2-yl]-1-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide
CID 163200523
1-[3-(1-fluoroethoxy)phenyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 165031529
methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-benzimidazole-5-carboxylate
CID 164735083
1-[3-(difluoromethoxy)phenyl]-3-ethyl-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 175457159
1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 175457154

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)-2-oxobenzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[3-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)-2-oxobenzimidazole-5-carboxylate (CID 164735018) is methyl 1-[3-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)-2-oxobenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[3-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)-2-oxobenzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[3-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)-2-oxobenzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)n(-c1ccc(F)cc1)c(=O)n2-c1cccc(OC(F)F)c1.
What is the InChIKey of methyl 1-[3-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)-2-oxobenzimidazole-5-carboxylate?
The InChIKey is BOYAWAYIBSMVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O4/c1-30-20(28)13-5-10-18-19(11-13)26(15-8-6-14(23)7-9-15)22(29)27(18)16-3-2-4-17(12-16)31-21(24)25/h2-12,21H,1H3.
What are the key properties of methyl 1-[3-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)-2-oxobenzimidazole-5-carboxylate?
methyl 1-[3-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)-2-oxobenzimidazole-5-carboxylate has a molecular weight of 428.37 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)-2-oxobenzimidazole-5-carboxylate is sourced from PubChem (CID 164735018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).