5,7-dihydroxy-3-(4-methoxyphenyl)-2-methyl-4H-chromen-4-one

• ChemBase ID: 192134
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: c1(=O)c2c(oc(c1c1ccc(cc1)OC)C)cc(cc2O)O
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)c(O)cc(c2)O
• InChI: InChI=1S/C17H14O5/c1-9-15(10-3-5-12(21-2)6-4-10)17(20)16-13(19)7-11(18)8-14(16)22-9/h3-8,18-19H,1-2H3
• InChIKey: PMZQAGVKVKZKQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-(4-methoxyphenyl)-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-3-(4-methoxyphenyl)-2-methylchromen-4-one

Database IDs

• PubChem SID: 164248044
• PubChem CID: 5408525

CALCULATED PROPERTIES

• Acid pKa: 6.5998297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3918746
• LogD (pH = 7.4): 2.575229
• Log P: 3.4248393
• Molar Refractivity: 81.9843 cm^3
• Polarizability: 30.848755 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds