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

• ChemBase ID: 223020
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c1(c(c2c(oc1=O)ccc(c2)O)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(=O)oc2c(c1C)cc(cc2)O
• InChI: InChI=1S/C18H16O5/c1-10-13-9-12(19)5-7-14(13)23-18(20)17(10)11-4-6-15(21-2)16(8-11)22-3/h4-9,19H,1-3H3
• InChIKey: XVUGUSLJPOBMDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02660671
• PubChem SID: 164278930
• PubChem CID: 688767

CALCULATED PROPERTIES

• Acid pKa: 9.357321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1318743
• LogD (pH = 7.4): 3.1271975
• Log P: 3.1319342
• Molar Refractivity: 85.19 cm^3
• Polarizability: 32.84219 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.441

Product Information

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