N-(2,5-dimethoxyphenyl)-3-oxobutanamide

• ChemBase ID: 287366
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: CC(=O)CC(=O)Nc1cc(OC)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CC(=O)C)OC
• InChI: InChI=1S/C12H15NO4/c1-8(14)6-12(15)13-10-7-9(16-2)4-5-11(10)17-3/h4-5,7H,6H2,1-3H3,(H,13,15)
• InChIKey: PJFIAKRRJLGWMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethoxyphenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(2,5-dimethoxyphenyl)-3-oxobutanamide
• Synonyms: N-(2,5-Dimethoxyphenyl)-3-oxobutanamide

Database IDs

• CAS Number: 6375-27-5
• MDL Number: MFCD00043930
• PubChem SID: 180672897
• PubChem CID: 80777

CALCULATED PROPERTIES

• Acid pKa: 10.41812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1174624
• LogD (pH = 7.4): 1.1170521
• Log P: 1.1174676
• Molar Refractivity: 63.7426 cm^3
• Polarizability: 24.03678 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%