methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate

C19H17ClF2N2O4 — CID 163242126

IUPACmethyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1Cl)n(-c1cccc(OC(F)F)c1)c(=O)n2C(C)C
InChIInChI=1S/C19H17ClF2N2O4/c1-10(2)23-15-8-13(17(25)27-3)14(20)9-16(15)24(19(23)26)11-5-4-6-12(7-11)28-18(21)22/h4-10,18H,1-3H3
InChIKeyDBFGBFOENDJENL-UHFFFAOYSA-N
MW410.80 g/mol
LogP4.41
Rot. Bonds5

About methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate

methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate (PubChem CID 163242126) has the molecular formula C19H17ClF2N2O4 and a molecular weight of 410.80 g/mol. Its IUPAC name is methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate
PubChem CID163242126
Molecular FormulaC19H17ClF2N2O4
Molecular Weight410.80 g/mol
Exact Mass410.08
IUPAC Namemethyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1Cl)n(-c1cccc(OC(F)F)c1)c(=O)n2C(C)C
InChIInChI=1S/C19H17ClF2N2O4/c1-10(2)23-15-8-13(17(25)27-3)14(20)9-16(15)24(19(23)26)11-5-4-6-12(7-11)28-18(21)22/h4-10,18H,1-3H3
InChIKeyDBFGBFOENDJENL-UHFFFAOYSA-N
XLogP4.41
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.80
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-benzimidazole-5-carboxylate
CID 164735083
1-[3-(difluoromethoxy)phenyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 164735102
methyl 1-[3-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)-2-oxobenzimidazole-5-carboxylate
CID 164735018
1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 175457208
3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide
CID 163200596
1-[3-(1-fluoroethoxy)phenyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 165031529
methyl 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
CID 163241902
methyl 1-[3-(difluoromethoxy)phenyl]-7-fluoro-2-oxo-3H-benzimidazole-5-carboxylate
CID 164735061
methyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228224
3-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide
CID 163200580
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-(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 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate (CID 163242126) is methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate is COC(=O)c1cc2c(cc1Cl)n(-c1cccc(OC(F)F)c1)c(=O)n2C(C)C.
What is the InChIKey of methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate?
The InChIKey is DBFGBFOENDJENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N2O4/c1-10(2)23-15-8-13(17(25)27-3)14(20)9-16(15)24(19(23)26)11-5-4-6-12(7-11)28-18(21)22/h4-10,18H,1-3H3.
What are the key properties of methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate?
methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate has a molecular weight of 410.80 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate is sourced from PubChem (CID 163242126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).