N-[2-(4-hydroxyphenyl)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide

• ChemBase ID: 218736
• Molecular Formular: C25H27NO5
• Molecular Mass: 421.48558
• Monoisotopic Mass: 421.18892297
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCCc1ccc(cc1)O
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C25H27NO5/c1-16(2)15-30-20-8-9-21-17(3)22(25(29)31-23(21)14-20)10-11-24(28)26-13-12-18-4-6-19(27)7-5-18/h4-9,14,27H,1,10-13,15H2,2-3H3,(H,26,28)
• InChIKey: JQWUXIVBIBSOCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-hydroxyphenyl)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide
• IUPAC Traditional name: N-[2-(4-hydroxyphenyl)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamide

Database IDs

• PubChem SID: 164274646
• PubChem CID: 16408687

CALCULATED PROPERTIES

• Acid pKa: 9.504587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9903994
• LogD (pH = 7.4): 3.9870622
• Log P: 3.9904425
• Molar Refractivity: 119.0304 cm^3
• Polarizability: 45.952213 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds