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

• ChemBase ID: 197324
• Molecular Formular: C25H28O5
• Molecular Mass: 408.48682
• Monoisotopic Mass: 408.193674
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(C(C)(C)C)cc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C25H28O5/c1-15-19-11-12-21(29-14-17-7-9-18(10-8-17)25(3,4)5)16(2)23(19)30-24(27)20(15)13-22(26)28-6/h7-12H,13-14H2,1-6H3
• InChIKey: JPQBJEWWDRECCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253234
• PubChem CID: 1750889

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.373805
• LogD (pH = 7.4): 5.373805
• Log P: 5.373805
• Molar Refractivity: 116.0061 cm^3
• Polarizability: 44.986694 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds