N-(3-formylphenyl)-4-methoxybenzamide

• ChemBase ID: 232958
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: C(=O)(Nc1cc(C=O)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1cccc(c1)C=O
• InChI: InChI=1S/C15H13NO3/c1-19-14-7-5-12(6-8-14)15(18)16-13-4-2-3-11(9-13)10-17/h2-10H,1H3,(H,16,18)
• InChIKey: SOAQJTRPLDSZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-formylphenyl)-4-methoxybenzamide
• IUPAC Traditional name: N-(3-formylphenyl)-4-methoxybenzamide
• Synonyms: N-(3-formylphenyl)-4-methoxybenzamide

Database IDs

• MDL Number: MFCD06654953
• PubChem SID: 164288868
• PubChem CID: 3506102

CALCULATED PROPERTIES

• Acid pKa: 11.183972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6199608
• LogD (pH = 7.4): 2.6198938
• Log P: 2.6199617
• Molar Refractivity: 74.6387 cm^3
• Polarizability: 27.3449 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 2.658

Product Information

• Purity: 95%