4-[(5-formylimidazol-1-yl)methyl]-3-methoxybenzoic acid

C13H12N2O4 — CID 155676599

IUPAC4-[(5-formylimidazol-1-yl)methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cn1cncc1C=O
InChIInChI=1S/C13H12N2O4/c1-19-12-4-9(13(17)18)2-3-10(12)6-15-8-14-5-11(15)7-16/h2-5,7-8H,6H2,1H3,(H,17,18)
InChIKeySIKOKEANCHLGCK-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.45
Rot. Bonds5

About 4-[(5-formylimidazol-1-yl)methyl]-3-methoxybenzoic acid

4-[(5-formylimidazol-1-yl)methyl]-3-methoxybenzoic acid (PubChem CID 155676599) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-[(5-formylimidazol-1-yl)methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(5-formylimidazol-1-yl)methyl]-3-methoxybenzoic acid
PubChem CID155676599
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name4-[(5-formylimidazol-1-yl)methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cn1cncc1C=O
InChIInChI=1S/C13H12N2O4/c1-19-12-4-9(13(17)18)2-3-10(12)6-15-8-14-5-11(15)7-16/h2-5,7-8H,6H2,1H3,(H,17,18)
InChIKeySIKOKEANCHLGCK-UHFFFAOYSA-N
XLogP1.45
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[(5-formylimidazol-1-yl)methyl]-3-methoxybenzoic 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

3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 117219368
3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid
CID 82769947
4-[(5-formylimidazol-1-yl)methyl]-2-methoxybenzonitrile
CID 22464402
4-[(3-ethylimidazol-4-yl)methoxy]-3-methoxybenzoic acid
CID 66155090
1-chlorobutane;3-[3-[4-[(5-formylimidazol-1-yl)methyl]phenyl]phenyl]benzoic acid
CID 174363504
4-methoxy-3-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 62024053
4-methoxy-3-[(5-methyl-2-oxopyrimidin-1-yl)methyl]benzoic acid
CID 63206349
4-[(6-acetamidoindol-1-yl)methyl]-3-methoxybenzoic acid
CID 14708686
bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone
CID 57036756
3-methoxy-4-(propan-2-yloxymethyl)benzoic acid
CID 117219897
3-methoxy-4-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid
CID 66154401
3-methoxy-4-(pyridin-2-ylmethyl)benzoic acid
CID 177288276

Frequently Asked Questions

What is the IUPAC name of 4-[(5-formylimidazol-1-yl)methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[(5-formylimidazol-1-yl)methyl]-3-methoxybenzoic acid (CID 155676599) is 4-[(5-formylimidazol-1-yl)methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(5-formylimidazol-1-yl)methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(5-formylimidazol-1-yl)methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Cn1cncc1C=O.
What is the InChIKey of 4-[(5-formylimidazol-1-yl)methyl]-3-methoxybenzoic acid?
The InChIKey is SIKOKEANCHLGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-19-12-4-9(13(17)18)2-3-10(12)6-15-8-14-5-11(15)7-16/h2-5,7-8H,6H2,1H3,(H,17,18).
What are the key properties of 4-[(5-formylimidazol-1-yl)methyl]-3-methoxybenzoic acid?
4-[(5-formylimidazol-1-yl)methyl]-3-methoxybenzoic acid has a molecular weight of 260.25 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-formylimidazol-1-yl)methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 155676599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).