N-[2,5-dimethoxy-4-(3-oxo-3-phenylpropanamido)phenyl]benzamide

• ChemBase ID: 182055
• Molecular Formular: C24H22N2O5
• Molecular Mass: 418.44188
• Monoisotopic Mass: 418.15287181
• SMILES: C(=O)(Nc1cc(c(cc1OC)NC(=O)CC(=O)c1ccccc1)OC)c1ccccc1
• Canonical SMILES: COc1cc(NC(=O)c2ccccc2)c(cc1NC(=O)CC(=O)c1ccccc1)OC
• InChI: InChI=1S/C24H22N2O5/c1-30-21-14-19(26-24(29)17-11-7-4-8-12-17)22(31-2)13-18(21)25-23(28)15-20(27)16-9-5-3-6-10-16/h3-14H,15H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: UTZHFYLQHOUWFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2,5-dimethoxy-4-(3-oxo-3-phenylpropanamido)phenyl]benzamide
• IUPAC Traditional name: N-[2,5-dimethoxy-4-(3-oxo-3-phenylpropanamido)phenyl]benzamide

Database IDs

• PubChem SID: 164237965
• PubChem CID: 80730

CALCULATED PROPERTIES

• Acid pKa: 10.531634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6339622
• LogD (pH = 7.4): 3.6336582
• Log P: 3.633966
• Molar Refractivity: 119.5421 cm^3
• Polarizability: 44.34547 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Keto/Enol Tautomers
• Classification: Derivatives & analogs of Natural Compounds