3-[(2,4-dichlorophenyl)methyl]-1-methyl-2-oxobenzimidazole-5-carboxylic acid

C16H12Cl2N2O3 — CID 22387851

IUPAC3-[(2,4-dichlorophenyl)methyl]-1-methyl-2-oxobenzimidazole-5-carboxylic acid
SMILESCn1c(=O)n(Cc2ccc(Cl)cc2Cl)c2cc(C(=O)O)ccc21
InChIInChI=1S/C16H12Cl2N2O3/c1-19-13-5-3-9(15(21)22)6-14(13)20(16(19)23)8-10-2-4-11(17)7-12(10)18/h2-7H,8H2,1H3,(H,21,22)
InChIKeyGDSRHWMNHTUUEX-UHFFFAOYSA-N
MW351.19 g/mol
LogP3.39
Rot. Bonds3

About 3-[(2,4-dichlorophenyl)methyl]-1-methyl-2-oxobenzimidazole-5-carboxylic acid

3-[(2,4-dichlorophenyl)methyl]-1-methyl-2-oxobenzimidazole-5-carboxylic acid (PubChem CID 22387851) has the molecular formula C16H12Cl2N2O3 and a molecular weight of 351.19 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methyl]-1-methyl-2-oxobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methyl]-1-methyl-2-oxobenzimidazole-5-carboxylic acid
PubChem CID22387851
Molecular FormulaC16H12Cl2N2O3
Molecular Weight351.19 g/mol
Exact Mass350.02
IUPAC Name3-[(2,4-dichlorophenyl)methyl]-1-methyl-2-oxobenzimidazole-5-carboxylic acid
SMILESCn1c(=O)n(Cc2ccc(Cl)cc2Cl)c2cc(C(=O)O)ccc21
InChIInChI=1S/C16H12Cl2N2O3/c1-19-13-5-3-9(15(21)22)6-14(13)20(16(19)23)8-10-2-4-11(17)7-12(10)18/h2-7H,8H2,1H3,(H,21,22)
InChIKeyGDSRHWMNHTUUEX-UHFFFAOYSA-N
XLogP3.39
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-2-methyl-4-oxoquinazoline-7-carboxylic acid
CID 22387822
1-[(2,4-dichlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-6-carboxylic acid
CID 22387929
1-[(2-chloro-4-methylphenyl)methyl]-3-methylbenzimidazol-2-one
CID 106869994
1-[(2,4-dichlorophenyl)methyl]-3-ethylindazole-6-carboxylic acid
CID 22387827
4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid
CID 43628513
3-methyl-2-oxo-1-(2-phenylethyl)benzimidazole-5-carboxylic acid
CID 50958155
3-[(2,4-dichlorophenyl)methyl]-2-methyl-4H-quinazoline-6-carboxylic acid;hydrochloride
CID 22387751
3-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18681118
3-chloro-4-[(4,4-diethylpiperidin-1-yl)methyl]benzoic acid
CID 102669962
1-[(2-bromo-4-fluorophenyl)methyl]-5-chloro-3-methylbenzimidazol-2-one
CID 167762125
3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid
CID 166594026
3-chloro-4-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 102670068

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-1-methyl-2-oxobenzimidazole-5-carboxylic acid?
The IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-1-methyl-2-oxobenzimidazole-5-carboxylic acid (CID 22387851) is 3-[(2,4-dichlorophenyl)methyl]-1-methyl-2-oxobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methyl]-1-methyl-2-oxobenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methyl]-1-methyl-2-oxobenzimidazole-5-carboxylic acid is Cn1c(=O)n(Cc2ccc(Cl)cc2Cl)c2cc(C(=O)O)ccc21.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methyl]-1-methyl-2-oxobenzimidazole-5-carboxylic acid?
The InChIKey is GDSRHWMNHTUUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O3/c1-19-13-5-3-9(15(21)22)6-14(13)20(16(19)23)8-10-2-4-11(17)7-12(10)18/h2-7H,8H2,1H3,(H,21,22).
What are the key properties of 3-[(2,4-dichlorophenyl)methyl]-1-methyl-2-oxobenzimidazole-5-carboxylic acid?
3-[(2,4-dichlorophenyl)methyl]-1-methyl-2-oxobenzimidazole-5-carboxylic acid has a molecular weight of 351.19 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methyl]-1-methyl-2-oxobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 22387851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).