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

• ChemBase ID: 223158
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C18H16O5/c1-10-13-6-5-12(19)9-15(13)23-18(20)17(10)11-4-7-14(21-2)16(8-11)22-3/h4-9,19H,1-3H3
• InChIKey: AQGVQGLSKSEDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
• Synonyms: 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD02660672
• PubChem SID: 164279068
• PubChem CID: 5393158

CALCULATED PROPERTIES

• Acid pKa: 7.740369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.12946
• LogD (pH = 7.4): 2.9698212
• Log P: 3.1319342
• Molar Refractivity: 85.19 cm^3
• Polarizability: 32.842293 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