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

• ChemBase ID: 113486
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C18H16O5/c1-10-17(11-4-7-14(21-2)16(8-11)22-3)18(20)13-6-5-12(19)9-15(13)23-10/h4-9,19H,1-3H3
• InChIKey: OUQFTNLPUKDFDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54528-39-1
• MDL Number: MFCD03266962
• PubChem SID: 162098006
• PubChem CID: 5408545

CALCULATED PROPERTIES

• Acid pKa: 6.469356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.876788
• LogD (pH = 7.4): 1.9669441
• Log P: 2.9207332
• Molar Refractivity: 86.4666 cm^3
• Polarizability: 32.755814 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.92274

Product Information

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