4-(3,4-dimethoxybenzamido)benzoic acid

• ChemBase ID: 238468
• Molecular Formular: C16H15NO5
• Molecular Mass: 301.294
• Monoisotopic Mass: 301.09502259
• SMILES: C(=O)(c1cc(c(cc1)OC)OC)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H15NO5/c1-21-13-8-5-11(9-14(13)22-2)15(18)17-12-6-3-10(4-7-12)16(19)20/h3-9H,1-2H3,(H,17,18)(H,19,20)
• InChIKey: VCNKWHQTCPLBNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxybenzamido)benzoic acid
• IUPAC Traditional name: 4-(3,4-dimethoxybenzamido)benzoic acid
• Synonyms: 4-[(3,4-dimethoxybenzene)amido]benzoic acid

Database IDs

• MDL Number: MFCD00584887
• PubChem SID: 164294378
• PubChem CID: 13228843

CALCULATED PROPERTIES

• Acid pKa: 4.153743
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0448135
• LogD (pH = 7.4): -0.6570237
• Log P: 2.407371
• Molar Refractivity: 81.7741 cm^3
• Polarizability: 30.33505 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 2.459

Product Information

• Purity: 95%