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

• ChemBase ID: 77242
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: o1c(c(c(=O)c2c1cccc2)O)c1cccc(c1OC)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc2ccccc2c(=O)c1O
• InChI: InChI=1S/C17H14O5/c1-20-13-9-5-7-11(16(13)21-2)17-15(19)14(18)10-6-3-4-8-12(10)22-17/h3-9,19H,1-2H3
• InChIKey: KEUIFZDBIBQKJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethoxyphenyl)-3-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 2-(2,3-dimethoxyphenyl)-3-hydroxychromen-4-one
• Synonyms: 2-(2,3-Dimethoxyphenyl)-3-hydroxy-4H-chromen-4-one; 2-(2,3-Dimethoxyphenyl)-3-hydroxy-4-oxo-4H-chromene; 2',3'-Dimethoxy-3-hydroxyflavone

Database IDs

• MDL Number: MFCD03788390
• PubChem SID: 162042115
• PubChem CID: 688713

CALCULATED PROPERTIES

• Acid pKa: 7.747913
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.402772
• LogD (pH = 7.4): 2.2442567
• Log P: 2.4052181
• Molar Refractivity: 81.865 cm^3
• Polarizability: 30.93029 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant