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

• ChemBase ID: 210512
• Molecular Formular: C26H22O5
• Molecular Mass: 414.44988
• Monoisotopic Mass: 414.1467238
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC/C=C/c1ccccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc2ccc(cc2oc1=O)OC/C=C/c1ccccc1
• InChI: InChI=1S/C26H22O5/c1-28-23-13-11-19(16-25(23)29-2)22-15-20-10-12-21(17-24(20)31-26(22)27)30-14-6-9-18-7-4-3-5-8-18/h3-13,15-17H,14H2,1-2H3/b9-6+
• InChIKey: YQVKHQPRVIHVHQ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266422
• PubChem CID: 1793164

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3128223
• LogD (pH = 7.4): 5.3128223
• Log P: 5.3128223
• Molar Refractivity: 120.3215 cm^3
• Polarizability: 46.02217 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds