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

• ChemBase ID: 182229
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Oc1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C16H12O5/c1-19-11-3-2-4-12(8-11)21-15-9-20-14-7-10(17)5-6-13(14)16(15)18/h2-9,17H,1H3
• InChIKey: KWGMDIDUQWHRMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238139
• PubChem CID: 5399630

CALCULATED PROPERTIES

• Acid pKa: 6.3330564
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7062101
• LogD (pH = 7.4): 1.6972431
• Log P: 2.7652721
• Molar Refractivity: 75.9595 cm^3
• Polarizability: 29.013866 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds