4-(4-methoxyphenyl)-8-methyl-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-2-one

• ChemBase ID: 191112
• Molecular Formular: C26H22O4
• Molecular Mass: 398.45048
• Monoisotopic Mass: 398.15180918
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OC/C=C/c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC/C=C/c1ccccc1
• InChI: InChI=1S/C26H22O4/c1-18-24(29-16-6-9-19-7-4-3-5-8-19)15-14-22-23(17-25(27)30-26(18)22)20-10-12-21(28-2)13-11-20/h3-15,17H,16H2,1-2H3/b9-6+
• InChIKey: MFHYPVRBQHGFGH-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-8-methyl-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-2-one
• IUPAC Traditional name: 4-(4-methoxyphenyl)-8-methyl-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}chromen-2-one

Database IDs

• PubChem SID: 164247022
• PubChem CID: 1761974

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.749026
• LogD (pH = 7.4): 5.749026
• Log P: 5.749026
• Molar Refractivity: 128.0001 cm^3
• Polarizability: 45.20903 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds