8-methoxy-3-{2-oxo-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-4-yl}-2H-chromen-2-one

• ChemBase ID: 208361
• Molecular Formular: C28H20O7
• Molecular Mass: 468.4542
• Monoisotopic Mass: 468.12090298
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)cc(OC(C(=O)c1ccccc1)C)cc2
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2)OC(C(=O)c1ccccc1)C
• InChI: InChI=1S/C28H20O7/c1-16(26(30)17-7-4-3-5-8-17)33-19-11-12-20-21(15-25(29)34-24(20)14-19)22-13-18-9-6-10-23(32-2)27(18)35-28(22)31/h3-16H,1-2H3
• InChIKey: NCJCDHMOVCVFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3-{2-oxo-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-4-yl}-2H-chromen-2-one
• IUPAC Traditional name: 8-methoxy-3-{2-oxo-7-[(1-oxo-1-phenylpropan-2-yl)oxy]chromen-4-yl}chromen-2-one

Database IDs

• PubChem SID: 164264271
• PubChem CID: 4834299

CALCULATED PROPERTIES

• Acid pKa: 16.935022
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.394445
• LogD (pH = 7.4): 4.394445
• Log P: 4.394445
• Molar Refractivity: 128.0541 cm^3
• Polarizability: 49.03195 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds