4-(1H-imidazol-2-ylmethyl)-2-methoxybenzoic acid

C12H12N2O3 — CID 70490835

IUPAC4-(1H-imidazol-2-ylmethyl)-2-methoxybenzoic acid
SMILESCOc1cc(Cc2ncc[nH]2)ccc1C(=O)O
InChIInChI=1S/C12H12N2O3/c1-17-10-6-8(2-3-9(10)12(15)16)7-11-13-4-5-14-11/h2-6H,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyGDPKBNHFESRNGX-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.71
Rot. Bonds4

About 4-(1H-imidazol-2-ylmethyl)-2-methoxybenzoic acid

4-(1H-imidazol-2-ylmethyl)-2-methoxybenzoic acid (PubChem CID 70490835) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-(1H-imidazol-2-ylmethyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-(1H-imidazol-2-ylmethyl)-2-methoxybenzoic acid
PubChem CID70490835
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name4-(1H-imidazol-2-ylmethyl)-2-methoxybenzoic acid
SMILESCOc1cc(Cc2ncc[nH]2)ccc1C(=O)O
InChIInChI=1S/C12H12N2O3/c1-17-10-6-8(2-3-9(10)12(15)16)7-11-13-4-5-14-11/h2-6H,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyGDPKBNHFESRNGX-UHFFFAOYSA-N
XLogP1.71
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Imidazole Salicylate
CID 37425
2-[4-[2-[5-[(2-methoxyphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881418
2-[4-[2-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881962
2-hydroxy-5-(1H-imidazol-2-yl)benzoic acid
CID 136302326
1H-imidazol-2-yl 2-hydroxybenzoate
CID 57130822
Imidazolium 2-hydroxybenzoate
CID 66830803
1-Methyl imidazolium salicylate
CID 129817741
(5-fluoro-2-methoxyphenyl)-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methanone
CID 126461606
methyl 3-ethoxy-4-(5-fluoro-1H-imidazol-2-yl)benzoate
CID 165385168
3-ethoxy-4-(5-fluoro-1H-imidazol-2-yl)benzoic acid
CID 165385308
1H-imidazol-2-yl-[2-methoxy-4-(trifluoromethyl)phenyl]methanone
CID 171574008
methyl 4-[3-(1H-imidazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate
CID 173279624

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-ylmethyl)-2-methoxybenzoic acid?
The IUPAC name of 4-(1H-imidazol-2-ylmethyl)-2-methoxybenzoic acid (CID 70490835) is 4-(1H-imidazol-2-ylmethyl)-2-methoxybenzoic acid.
What is the SMILES notation for 4-(1H-imidazol-2-ylmethyl)-2-methoxybenzoic acid?
The canonical SMILES for 4-(1H-imidazol-2-ylmethyl)-2-methoxybenzoic acid is COc1cc(Cc2ncc[nH]2)ccc1C(=O)O.
What is the InChIKey of 4-(1H-imidazol-2-ylmethyl)-2-methoxybenzoic acid?
The InChIKey is GDPKBNHFESRNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-17-10-6-8(2-3-9(10)12(15)16)7-11-13-4-5-14-11/h2-6H,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(1H-imidazol-2-ylmethyl)-2-methoxybenzoic acid?
4-(1H-imidazol-2-ylmethyl)-2-methoxybenzoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-ylmethyl)-2-methoxybenzoic acid is sourced from PubChem (CID 70490835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).