2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid

C17H13FN2O3 — CID 70419349

IUPAC2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCOc1ccc(C=Cc2nc3c(C(=O)O)cccc3[nH]2)cc1F
InChIInChI=1S/C17H13FN2O3/c1-23-14-7-5-10(9-12(14)18)6-8-15-19-13-4-2-3-11(17(21)22)16(13)20-15/h2-9H,1H3,(H,19,20)(H,21,22)
InChIKeyLJRFAJMGKVHHTO-UHFFFAOYSA-N
MW312.30 g/mol
LogP3.58
Rot. Bonds4

About 2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid

2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 70419349) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is 2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID70419349
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCOc1ccc(C=Cc2nc3c(C(=O)O)cccc3[nH]2)cc1F
InChIInChI=1S/C17H13FN2O3/c1-23-14-7-5-10(9-12(14)18)6-8-15-19-13-4-2-3-11(17(21)22)16(13)20-15/h2-9H,1H3,(H,19,20)(H,21,22)
InChIKeyLJRFAJMGKVHHTO-UHFFFAOYSA-N
XLogP3.58
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid 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

2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid
CID 173403529
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 21293711
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide
CID 21293673
2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride
CID 70420050
benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
CID 14254667
2-[2-(3,4-dichlorophenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 70419797
2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate
CID 21293611
methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 14254648
methyl 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
CID 14254615
methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid
CID 14254666
2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride
CID 21293633
5-[(E)-2-(7-fluoro-6-methoxy-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-hydroxybenzoic acid
CID 166373477

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid (CID 70419349) is 2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid is COc1ccc(C=Cc2nc3c(C(=O)O)cccc3[nH]2)cc1F.
What is the InChIKey of 2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is LJRFAJMGKVHHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3/c1-23-14-7-5-10(9-12(14)18)6-8-15-19-13-4-2-3-11(17(21)22)16(13)20-15/h2-9H,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid?
2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 312.30 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 70419349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).