4-hydroxy-7-methoxy-3-phenoxy-2H-chromen-2-one

• ChemBase ID: 184420
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: c1(c(c2c(oc1=O)cc(cc2)OC)O)Oc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2O)Oc1ccccc1
• InChI: InChI=1S/C16H12O5/c1-19-11-7-8-12-13(9-11)21-16(18)15(14(12)17)20-10-5-3-2-4-6-10/h2-9,17H,1H3
• InChIKey: RABYTTJOBQSAHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-7-methoxy-3-phenoxy-2H-chromen-2-one
• IUPAC Traditional name: 4-hydroxy-7-methoxy-3-phenoxychromen-2-one

Database IDs

• PubChem SID: 164240330
• PubChem CID: 54693325

CALCULATED PROPERTIES

• Acid pKa: 5.8544097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.270437
• LogD (pH = 7.4): 0.89340866
• Log P: 2.4291697
• Molar Refractivity: 76.1314 cm^3
• Polarizability: 29.10781 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