7-hydroxy-6-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 218076
• Molecular Formular: C21H18O5
• Molecular Mass: 350.36462
• Monoisotopic Mass: 350.11542368
• SMILES: c12c(c(cc(=O)o2)C)cc(c(c1C)O)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1cc2c(C)cc(=O)oc2c(c1O)C
• InChI: InChI=1S/C21H18O5/c1-12-10-19(23)26-21-13(2)20(24)17(11-16(12)21)18(22)9-6-14-4-7-15(25-3)8-5-14/h4-11,24H,1-3H3/b9-6+
• InChIKey: MXQWQOSZAIBFAO-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-6-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-6-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164273986
• PubChem CID: 16408057

CALCULATED PROPERTIES

• Acid pKa: 6.915934
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6857843
• LogD (pH = 7.4): 4.1042337
• Log P: 4.7020187
• Molar Refractivity: 100.1349 cm^3
• Polarizability: 37.429367 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds