3-(3,4-dimethoxyphenyl)-4,7-dihydroxy-2H-chromen-2-one

• ChemBase ID: 119950
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: c1(c(c2c(oc1=O)cc(cc2)O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(=O)oc2c(c1O)ccc(c2)O
• InChI: InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)15-16(19)11-5-4-10(18)8-13(11)23-17(15)20/h3-8,18-19H,1-2H3
• InChIKey: QKJMWQMXQVPZBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-4,7-dihydroxy-2H-chromen-2-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-4,7-dihydroxychromen-2-one
• Synonyms: 3-(3,4-dimethoxyphenyl)-4,7-dihydroxy-2H-chromen-2-one

Database IDs

• MDL Number: MFCD08548199
• PubChem SID: 162108040
• PubChem CID: 54710222

CALCULATED PROPERTIES

• Acid pKa: 6.5976076
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0455992
• LogD (pH = 7.4): 1.1401827
• Log P: 2.0789926
• Molar Refractivity: 82.8003 cm^3
• Polarizability: 31.641565 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.438

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds