4-hydroxy-7-methoxy-3-(4-methoxyphenoxy)-2H-chromen-2-one

• ChemBase ID: 185182
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: c1(c(c2c(oc1=O)cc(cc2)OC)O)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1c(=O)oc2c(c1O)ccc(c2)OC
• InChI: InChI=1S/C17H14O6/c1-20-10-3-5-11(6-4-10)22-16-15(18)13-8-7-12(21-2)9-14(13)23-17(16)19/h3-9,18H,1-2H3
• InChIKey: BOLVXGHMCAOUBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-7-methoxy-3-(4-methoxyphenoxy)-2H-chromen-2-one
• IUPAC Traditional name: 4-hydroxy-7-methoxy-3-(4-methoxyphenoxy)chromen-2-one

Database IDs

• PubChem SID: 164241092
• PubChem CID: 54732321

CALCULATED PROPERTIES

• Acid pKa: 5.768298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0845668
• LogD (pH = 7.4): 0.6564774
• Log P: 2.2714984
• Molar Refractivity: 82.5946 cm^3
• Polarizability: 31.644701 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds