N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide

• ChemBase ID: 218389
• Molecular Formular: C25H21NO4
• Molecular Mass: 399.43854
• Monoisotopic Mass: 399.14705816
• SMILES: c12oc(c(c(=O)c1cccc2C(=O)NCCc1ccc(cc1)O)C)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C
• InChI: InChI=1S/C25H21NO4/c1-16-22(28)20-8-5-9-21(24(20)30-23(16)18-6-3-2-4-7-18)25(29)26-15-14-17-10-12-19(27)13-11-17/h2-13,27H,14-15H2,1H3,(H,26,29)
• InChIKey: KFGAOZYLHOSQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide
• IUPAC Traditional name: N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

Database IDs

• PubChem SID: 164274299
• PubChem CID: 16408357

CALCULATED PROPERTIES

• Acid pKa: 9.504543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.146778
• LogD (pH = 7.4): 4.1434402
• Log P: 4.146821
• Molar Refractivity: 116.6519 cm^3
• Polarizability: 43.820686 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds