3-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylic acid

C18H16F2N2O4 — CID 50951926

IUPAC3-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylic acid
SMILESCOCCn1c(=O)n(Cc2cccc(F)c2F)c2cc(C(=O)O)ccc21
InChIInChI=1S/C18H16F2N2O4/c1-26-8-7-21-14-6-5-11(17(23)24)9-15(14)22(18(21)25)10-12-3-2-4-13(19)16(12)20/h2-6,9H,7-8,10H2,1H3,(H,23,24)
InChIKeyNCWYKMDDOMWUCO-UHFFFAOYSA-N
MW362.33 g/mol
LogP2.47
Rot. Bonds6

About 3-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylic acid

3-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylic acid (PubChem CID 50951926) has the molecular formula C18H16F2N2O4 and a molecular weight of 362.33 g/mol. Its IUPAC name is 3-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylic acid
PubChem CID50951926
Molecular FormulaC18H16F2N2O4
Molecular Weight362.33 g/mol
Exact Mass362.11
IUPAC Name3-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylic acid
SMILESCOCCn1c(=O)n(Cc2cccc(F)c2F)c2cc(C(=O)O)ccc21
InChIInChI=1S/C18H16F2N2O4/c1-26-8-7-21-14-6-5-11(17(23)24)9-15(14)22(18(21)25)10-12-3-2-4-13(19)16(12)20/h2-6,9H,7-8,10H2,1H3,(H,23,24)
InChIKeyNCWYKMDDOMWUCO-UHFFFAOYSA-N
XLogP2.47
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylic acid?
The IUPAC name of 3-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylic acid (CID 50951926) is 3-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylic acid is COCCn1c(=O)n(Cc2cccc(F)c2F)c2cc(C(=O)O)ccc21.
What is the InChIKey of 3-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylic acid?
The InChIKey is NCWYKMDDOMWUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O4/c1-26-8-7-21-14-6-5-11(17(23)24)9-15(14)22(18(21)25)10-12-3-2-4-13(19)16(12)20/h2-6,9H,7-8,10H2,1H3,(H,23,24).
What are the key properties of 3-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylic acid?
3-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylic acid has a molecular weight of 362.33 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 50951926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).