7-hydroxy-5-methoxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 114685
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c12c(=O)cc(oc1cc(cc2OC)O)c1ccccc1
• Canonical SMILES: COc1cc(O)cc2c1c(=O)cc(o2)c1ccccc1
• InChI: InChI=1S/C16H12O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-9,17H,1H3
• InChIKey: JVEMWXSMSUNXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-5-methoxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-5-methoxy-2-phenylchromen-4-one
• Synonyms: 7-Hydroxy-5-methoxy-2-phenyl-4H-chromen-4-one

Database IDs

• CAS Number: 33554-47-1
• MDL Number: MFCD09029062
• PubChem SID: 162099646
• PubChem CID: 5490127

CALCULATED PROPERTIES

• Acid pKa: 6.5737724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.471231
• LogD (pH = 7.4): 1.6399455
• Log P: 2.5061486
• Molar Refractivity: 75.4153 cm^3
• Polarizability: 28.39033 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.106

Product Information

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