2-[3-(4-methoxyphenyl)propanamido]benzoic acid

• ChemBase ID: 236486
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: c1(c(NC(=O)CCc2ccc(cc2)OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCC(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C17H17NO4/c1-22-13-9-6-12(7-10-13)8-11-16(19)18-15-5-3-2-4-14(15)17(20)21/h2-7,9-10H,8,11H2,1H3,(H,18,19)(H,20,21)
• InChIKey: YAGIVYNOUNSJPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methoxyphenyl)propanamido]benzoic acid
• IUPAC Traditional name: 2-[3-(4-methoxyphenyl)propanamido]benzoic acid
• Synonyms: 2-{[3-(4-methoxyphenyl)propanoyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD03722508
• PubChem SID: 164292396
• PubChem CID: 890858

CALCULATED PROPERTIES

• Acid pKa: 3.5604382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7062758
• LogD (pH = 7.4): 0.2833366
• Log P: 3.6397762
• Molar Refractivity: 83.9633 cm^3
• Polarizability: 31.493076 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.844

Product Information

• Purity: 95%