3-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxy-4H-chromen-4-one

• ChemBase ID: 223040
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c1(=O)c2c(occ1c1cc(c(cc1)OC)OC)cc(cc2OC)O
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)c(OC)cc(c2)O
• InChI: InChI=1S/C18H16O6/c1-21-13-5-4-10(6-14(13)22-2)12-9-24-16-8-11(19)7-15(23-3)17(16)18(12)20/h4-9,19H,1-3H3
• InChIKey: RVBTZQMZDAESAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one

Database IDs

• PubChem SID: 164278950
• PubChem CID: 24280250

CALCULATED PROPERTIES

• Acid pKa: 6.5438733
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5236902
• LogD (pH = 7.4): 1.6701771
• Log P: 2.5609891
• Molar Refractivity: 87.1107 cm^3
• Polarizability: 33.456867 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds