N-[2-(4-hydroxyphenyl)ethyl]-2-[(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 219488
• Molecular Formular: C26H23NO5
• Molecular Mass: 429.46452
• Monoisotopic Mass: 429.15762284
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NCCc1ccc(cc1)O)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C26H23NO5/c1-17-25(19-5-3-2-4-6-19)26(30)22-12-11-21(15-23(22)32-17)31-16-24(29)27-14-13-18-7-9-20(28)10-8-18/h2-12,15,28H,13-14,16H2,1H3,(H,27,29)
• InChIKey: SMRJTFZOPSSIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-hydroxyphenyl)ethyl]-2-[(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-[2-(4-hydroxyphenyl)ethyl]-2-[(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164275398
• PubChem CID: 16409391

CALCULATED PROPERTIES

• Acid pKa: 9.504583
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9862127
• LogD (pH = 7.4): 3.982875
• Log P: 3.9862556
• Molar Refractivity: 122.1745 cm^3
• Polarizability: 46.55515 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds