4-(3-benzyl-7-fluoro-2-oxobenzimidazol-1-yl)benzoic acid

C21H15FN2O3 — CID 141405985

IUPAC4-(3-benzyl-7-fluoro-2-oxobenzimidazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2c(=O)n(Cc3ccccc3)c3cccc(F)c32)cc1
InChIInChI=1S/C21H15FN2O3/c22-17-7-4-8-18-19(17)24(16-11-9-15(10-12-16)20(25)26)21(27)23(18)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,25,26)
InChIKeyLTULXUQDPPIIMV-UHFFFAOYSA-N
MW362.36 g/mol
LogP3.68
Rot. Bonds4

About 4-(3-benzyl-7-fluoro-2-oxobenzimidazol-1-yl)benzoic acid

4-(3-benzyl-7-fluoro-2-oxobenzimidazol-1-yl)benzoic acid (PubChem CID 141405985) has the molecular formula C21H15FN2O3 and a molecular weight of 362.36 g/mol. Its IUPAC name is 4-(3-benzyl-7-fluoro-2-oxobenzimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-benzyl-7-fluoro-2-oxobenzimidazol-1-yl)benzoic acid
PubChem CID141405985
Molecular FormulaC21H15FN2O3
Molecular Weight362.36 g/mol
Exact Mass362.11
IUPAC Name4-(3-benzyl-7-fluoro-2-oxobenzimidazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2c(=O)n(Cc3ccccc3)c3cccc(F)c32)cc1
InChIInChI=1S/C21H15FN2O3/c22-17-7-4-8-18-19(17)24(16-11-9-15(10-12-16)20(25)26)21(27)23(18)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,25,26)
InChIKeyLTULXUQDPPIIMV-UHFFFAOYSA-N
XLogP3.68
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-7-fluoro-2-oxobenzimidazol-1-yl)benzoic acid?
The IUPAC name of 4-(3-benzyl-7-fluoro-2-oxobenzimidazol-1-yl)benzoic acid (CID 141405985) is 4-(3-benzyl-7-fluoro-2-oxobenzimidazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-benzyl-7-fluoro-2-oxobenzimidazol-1-yl)benzoic acid?
The canonical SMILES for 4-(3-benzyl-7-fluoro-2-oxobenzimidazol-1-yl)benzoic acid is O=C(O)c1ccc(-n2c(=O)n(Cc3ccccc3)c3cccc(F)c32)cc1.
What is the InChIKey of 4-(3-benzyl-7-fluoro-2-oxobenzimidazol-1-yl)benzoic acid?
The InChIKey is LTULXUQDPPIIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O3/c22-17-7-4-8-18-19(17)24(16-11-9-15(10-12-16)20(25)26)21(27)23(18)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,25,26).
What are the key properties of 4-(3-benzyl-7-fluoro-2-oxobenzimidazol-1-yl)benzoic acid?
4-(3-benzyl-7-fluoro-2-oxobenzimidazol-1-yl)benzoic acid has a molecular weight of 362.36 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-7-fluoro-2-oxobenzimidazol-1-yl)benzoic acid is sourced from PubChem (CID 141405985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).