7-hydroxy-3-(4-methoxyphenoxy)-4H-chromen-4-one

• ChemBase ID: 113145
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C16H12O5/c1-19-11-3-5-12(6-4-11)21-15-9-20-14-8-10(17)2-7-13(14)16(15)18/h2-9,17H,1H3
• InChIKey: FUGYQGXYGJQPQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(4-methoxyphenoxy)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(4-methoxyphenoxy)chromen-4-one
• Synonyms: 7-Hydroxy-3-(4-methoxy-phenoxy)-chromen-4-one

Database IDs

• CAS Number: 137987-99-6
• MDL Number: MFCD00525549
• PubChem SID: 162098773
• PubChem CID: 5337617

CALCULATED PROPERTIES

• Acid pKa: 6.333071
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.706212
• LogD (pH = 7.4): 1.6972555
• Log P: 2.7652721
• Molar Refractivity: 75.9595 cm^3
• Polarizability: 29.013006 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.435

Product Information

• Purity: 95+%
• Classification: Rare Derivatives of Natural Compounds