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

C16H11ClF2N2O4 — CID 164735083

IUPACmethyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]c(=O)n(-c3cccc(OC(F)F)c3)c2cc1Cl
InChIInChI=1S/C16H11ClF2N2O4/c1-24-14(22)10-6-12-13(7-11(10)17)21(16(23)20-12)8-3-2-4-9(5-8)25-15(18)19/h2-7,15H,1H3,(H,20,23)
InChIKeyNJBWDDJQAFVUJF-UHFFFAOYSA-N
MW368.72 g/mol
LogP3.36
Rot. Bonds4

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

methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-benzimidazole-5-carboxylate (PubChem CID 164735083) has the molecular formula C16H11ClF2N2O4 and a molecular weight of 368.72 g/mol. Its IUPAC name is methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-benzimidazole-5-carboxylate
PubChem CID164735083
Molecular FormulaC16H11ClF2N2O4
Molecular Weight368.72 g/mol
Exact Mass368.04
IUPAC Namemethyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]c(=O)n(-c3cccc(OC(F)F)c3)c2cc1Cl
InChIInChI=1S/C16H11ClF2N2O4/c1-24-14(22)10-6-12-13(7-11(10)17)21(16(23)20-12)8-3-2-4-9(5-8)25-15(18)19/h2-7,15H,1H3,(H,20,23)
InChIKeyNJBWDDJQAFVUJF-UHFFFAOYSA-N
XLogP3.36
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.72
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate
CID 163242126
methyl 1-[3-(difluoromethoxy)phenyl]-7-fluoro-2-oxo-3H-benzimidazole-5-carboxylate
CID 164735061
methyl 1-[3-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)-2-oxobenzimidazole-5-carboxylate
CID 164735018
methyl 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
CID 163241902
methyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228224
3-(3-methoxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117207571
methyl 2-chloro-5-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135628465
methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate
CID 163242205
5,6-dichloro-3-(4-ethoxyphenyl)-1H-benzimidazol-2-one
CID 69244397
4-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one
CID 112758289
5-chloro-3-(3-fluorophenyl)-1H-benzimidazol-2-one
CID 117208349
methyl 2-chloro-5-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)benzoate
CID 139225097

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-benzimidazole-5-carboxylate (CID 164735083) is methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-benzimidazole-5-carboxylate is COC(=O)c1cc2[nH]c(=O)n(-c3cccc(OC(F)F)c3)c2cc1Cl.
What is the InChIKey of methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-benzimidazole-5-carboxylate?
The InChIKey is NJBWDDJQAFVUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N2O4/c1-24-14(22)10-6-12-13(7-11(10)17)21(16(23)20-12)8-3-2-4-9(5-8)25-15(18)19/h2-7,15H,1H3,(H,20,23).
What are the key properties of methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-benzimidazole-5-carboxylate?
methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-benzimidazole-5-carboxylate has a molecular weight of 368.72 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 164735083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).