2-(3,4-dimethoxyphenyl)-6-hydroxy-4H-chromen-4-one

• ChemBase ID: 193196
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc(=O)c2c(o1)ccc(c2)O
• InChI: InChI=1S/C17H14O5/c1-20-15-5-3-10(7-17(15)21-2)16-9-13(19)12-8-11(18)4-6-14(12)22-16/h3-9,18H,1-2H3
• InChIKey: ULUDISFZSFUHPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-6-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-6-hydroxychromen-4-one

Database IDs

• PubChem SID: 164249106
• PubChem CID: 803978

CALCULATED PROPERTIES

• Acid pKa: 9.1368685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3483777
• LogD (pH = 7.4): 2.3406382
• Log P: 2.3484774
• Molar Refractivity: 81.8785 cm^3
• Polarizability: 30.91728 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds