methyl 2-(4,8-dimethyl-2-oxo-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-3-yl)acetate

• ChemBase ID: 195761
• Molecular Formular: C23H22O5
• Molecular Mass: 378.41778
• Monoisotopic Mass: 378.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC/C=C/c1ccccc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OC/C=C/c1ccccc1
• InChI: InChI=1S/C23H22O5/c1-15-18-11-12-20(27-13-7-10-17-8-5-4-6-9-17)16(2)22(18)28-23(25)19(15)14-21(24)26-3/h4-12H,13-14H2,1-3H3/b10-7+
• InChIKey: ZFAKSKQBRQFTFM-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251671
• PubChem CID: 1799323

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4386644
• LogD (pH = 7.4): 4.4386644
• Log P: 4.4386644
• Molar Refractivity: 107.6588 cm^3
• Polarizability: 41.219666 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds