3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]benzoic acid

C15H12N2O3 — CID 116879017

IUPAC3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]benzoic acid
SMILESCc1ccc(-c2cnc(-c3cccc(C(=O)O)c3)[nH]2)o1
InChIInChI=1S/C15H12N2O3/c1-9-5-6-13(20-9)12-8-16-14(17-12)10-3-2-4-11(7-10)15(18)19/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyRADJZFMXRAMMQQ-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.34
Rot. Bonds3

About 3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]benzoic acid

3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]benzoic acid (PubChem CID 116879017) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]benzoic acid
PubChem CID116879017
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]benzoic acid
SMILESCc1ccc(-c2cnc(-c3cccc(C(=O)O)c3)[nH]2)o1
InChIInChI=1S/C15H12N2O3/c1-9-5-6-13(20-9)12-8-16-14(17-12)10-3-2-4-11(7-10)15(18)19/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyRADJZFMXRAMMQQ-UHFFFAOYSA-N
XLogP3.34
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-1-[3-(5-methylfuran-2-yl)phenyl]propan-1-one
CID 121354882
3-[2-(3-carboxyphenyl)-1,3-oxazol-5-yl]benzoic acid
CID 57037595
2,5-diphenyl-1H-imidazole;2-methylbenzene-1,3-dicarboxylic acid
CID 174426614
2-[2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]-1-benzofuran-5-carboxylic acid
CID 68789188
3-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 54594926
3-(2-methyl-1,3-thiazol-5-yl)benzoic acid
CID 68846285
N,N-diethyl-5-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]furan-2-amine
CID 118521446
3-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid
CID 62926892
3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]benzoic acid
CID 58804845
4-[5-(1H-pyrrol-2-yl)-1H-imidazol-2-yl]benzoic acid
CID 116879025
3-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)benzoic acid
CID 81137604
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]benzoic acid?
The IUPAC name of 3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]benzoic acid (CID 116879017) is 3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]benzoic acid is Cc1ccc(-c2cnc(-c3cccc(C(=O)O)c3)[nH]2)o1.
What is the InChIKey of 3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]benzoic acid?
The InChIKey is RADJZFMXRAMMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-9-5-6-13(20-9)12-8-16-14(17-12)10-3-2-4-11(7-10)15(18)19/h2-8H,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]benzoic acid?
3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]benzoic acid has a molecular weight of 268.27 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]benzoic acid is sourced from PubChem (CID 116879017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).