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

• ChemBase ID: 186981
• Molecular Formular: C21H20O3
• Molecular Mass: 320.3817
• Monoisotopic Mass: 320.1412445
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC/C=C/c1ccccc1)C)C
• Canonical SMILES: Cc1c(OC/C=C/c2ccccc2)ccc2c1oc(=O)c(c2C)C
• InChI: InChI=1S/C21H20O3/c1-14-15(2)21(22)24-20-16(3)19(12-11-18(14)20)23-13-7-10-17-8-5-4-6-9-17/h4-12H,13H2,1-3H3/b10-7+
• InChIKey: AXRUQMPTWSCSQV-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242891
• PubChem CID: 1757007

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1684437
• LogD (pH = 7.4): 5.1684437
• Log P: 5.1684437
• Molar Refractivity: 96.6233 cm^3
• Polarizability: 36.790134 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds