methyl 2-{7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 195416
• Molecular Formular: C23H22O5
• Molecular Mass: 378.41778
• Monoisotopic Mass: 378.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(C=C)cc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C23H22O5/c1-5-16-6-8-17(9-7-16)13-27-20-11-10-18-14(2)19(12-21(24)26-4)23(25)28-22(18)15(20)3/h5-11H,1,12-13H2,2-4H3
• InChIKey: WWMFZXBBFAEQDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164251326
• PubChem CID: 1748914

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.565451
• LogD (pH = 7.4): 4.565451
• Log P: 4.565451
• Molar Refractivity: 107.0265 cm^3
• Polarizability: 41.2135 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