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

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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).