4-(4-methoxy-3-methylbenzoyl)-1H-imidazole-5-carboxylic acid

C13H12N2O4 — CID 116520175

IUPAC4-(4-methoxy-3-methylbenzoyl)-1H-imidazole-5-carboxylic acid
SMILESCOc1ccc(C(=O)c2nc[nH]c2C(=O)O)cc1C
InChIInChI=1S/C13H12N2O4/c1-7-5-8(3-4-9(7)19-2)12(16)10-11(13(17)18)15-6-14-10/h3-6H,1-2H3,(H,14,15)(H,17,18)
InChIKeyYWBZIBYGVASQKE-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.66
Rot. Bonds4

About 4-(4-methoxy-3-methylbenzoyl)-1H-imidazole-5-carboxylic acid

4-(4-methoxy-3-methylbenzoyl)-1H-imidazole-5-carboxylic acid (PubChem CID 116520175) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-(4-methoxy-3-methylbenzoyl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxy-3-methylbenzoyl)-1H-imidazole-5-carboxylic acid
PubChem CID116520175
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name4-(4-methoxy-3-methylbenzoyl)-1H-imidazole-5-carboxylic acid
SMILESCOc1ccc(C(=O)c2nc[nH]c2C(=O)O)cc1C
InChIInChI=1S/C13H12N2O4/c1-7-5-8(3-4-9(7)19-2)12(16)10-11(13(17)18)15-6-14-10/h3-6H,1-2H3,(H,14,15)(H,17,18)
InChIKeyYWBZIBYGVASQKE-UHFFFAOYSA-N
XLogP1.66
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid
CID 116520138
4-(3,4-difluorobenzoyl)-1H-imidazole-5-carboxylic acid
CID 116520126
(4-fluoro-3-methoxyphenyl)-(4-methoxy-3-methylphenyl)methanone
CID 81283370
4-(4-fluoro-2,6-dimethylbenzoyl)-1H-imidazole-5-carboxylic acid
CID 106877093
(4-hydroxyphenyl)-(4-methoxy-3-methylphenyl)methanone
CID 70142361
4-(4-methoxy-1H-indole-3-carbonyl)-1H-imidazole-5-carboxylic acid
CID 116520237
4-(1-methyl-2-oxo-3H-indole-5-carbonyl)-1H-imidazole-5-carboxylic acid
CID 116520148
4-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 82296194
(4-methoxy-3-methylphenyl)-(4-methylsulfanylphenyl)methanone
CID 79214841
(4-methoxy-3-methylphenyl)-thiophen-3-ylmethanone
CID 43463880
(3-bromo-5-chlorophenyl)-(4-methoxy-3-methylphenyl)methanone
CID 107949805
ethyl 4-benzoyl-1H-imidazole-5-carboxylate
CID 966467

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-methylbenzoyl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(4-methoxy-3-methylbenzoyl)-1H-imidazole-5-carboxylic acid (CID 116520175) is 4-(4-methoxy-3-methylbenzoyl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(4-methoxy-3-methylbenzoyl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(4-methoxy-3-methylbenzoyl)-1H-imidazole-5-carboxylic acid is COc1ccc(C(=O)c2nc[nH]c2C(=O)O)cc1C.
What is the InChIKey of 4-(4-methoxy-3-methylbenzoyl)-1H-imidazole-5-carboxylic acid?
The InChIKey is YWBZIBYGVASQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-7-5-8(3-4-9(7)19-2)12(16)10-11(13(17)18)15-6-14-10/h3-6H,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 4-(4-methoxy-3-methylbenzoyl)-1H-imidazole-5-carboxylic acid?
4-(4-methoxy-3-methylbenzoyl)-1H-imidazole-5-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-methylbenzoyl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 116520175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).