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

• ChemBase ID: 197283
• Molecular Formular: C24H26O5
• Molecular Mass: 394.46024
• Monoisotopic Mass: 394.17802393
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(C(C)(C)C)cc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C24H26O5/c1-15-19-11-10-18(12-21(19)29-23(26)20(15)13-22(25)27-5)28-14-16-6-8-17(9-7-16)24(2,3)4/h6-12H,13-14H2,1-5H3
• InChIKey: FZXIFRLPTYRAGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253193
• PubChem CID: 1750807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.860384
• LogD (pH = 7.4): 4.860384
• Log P: 4.860384
• Molar Refractivity: 110.9649 cm^3
• Polarizability: 43.220264 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