4-(2-oxo-2H-chromen-3-yl)-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-2-one

• ChemBase ID: 208185
• Molecular Formular: C27H18O5
• Molecular Mass: 422.42882
• Monoisotopic Mass: 422.11542368
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(cc2)OC/C=C/c1ccccc1
• Canonical SMILES: O=c1oc2cc(OC/C=C/c3ccccc3)ccc2c(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C27H18O5/c28-26-17-22(23-15-19-10-4-5-11-24(19)32-27(23)29)21-13-12-20(16-25(21)31-26)30-14-6-9-18-7-2-1-3-8-18/h1-13,15-17H,14H2/b9-6+
• InChIKey: JYNWMVJOMDQCGC-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-2H-chromen-3-yl)-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-2-one
• IUPAC Traditional name: 4-(2-oxochromen-3-yl)-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}chromen-2-one

Database IDs

• PubChem SID: 164264095
• PubChem CID: 1782979

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.085519
• LogD (pH = 7.4): 5.085519
• Log P: 5.085519
• Molar Refractivity: 122.1265 cm^3
• Polarizability: 46.28783 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds