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

• ChemBase ID: 187729
• Molecular Formular: C26H22O3
• Molecular Mass: 382.45108
• Monoisotopic Mass: 382.15689456
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC/C=C/c1ccccc1)Cc1ccccc1
• Canonical SMILES: O=c1oc2cc(OC/C=C/c3ccccc3)ccc2c(c1Cc1ccccc1)C
• InChI: InChI=1S/C26H22O3/c1-19-23-15-14-22(28-16-8-13-20-9-4-2-5-10-20)18-25(23)29-26(27)24(19)17-21-11-6-3-7-12-21/h2-15,18H,16-17H2,1H3/b13-8+
• InChIKey: YGLKAHPXOKNLIY-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243639
• PubChem CID: 1765367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.233395
• LogD (pH = 7.4): 6.233395
• Log P: 6.233395
• Molar Refractivity: 116.2781 cm^3
• Polarizability: 44.647156 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds