3-methylbutyl 2-{[3-(4-tert-butylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 189649
• Molecular Formular: C26H30O6
• Molecular Mass: 438.5128
• Monoisotopic Mass: 438.20423868
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCCC(C)C)cc2)Oc1ccc(C(C)(C)C)cc1
• Canonical SMILES: CC(CCOC(=O)COc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C26H30O6/c1-17(2)12-13-29-24(27)16-30-20-10-11-21-22(14-20)31-15-23(25(21)28)32-19-8-6-18(7-9-19)26(3,4)5/h6-11,14-15,17H,12-13,16H2,1-5H3
• InChIKey: TVFMXYDXPCLOEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl 2-{[3-(4-tert-butylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: 3-methylbutyl 2-{[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164245559
• PubChem CID: 1562223

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.848689
• LogD (pH = 7.4): 5.848689
• Log P: 5.848689
• Molar Refractivity: 121.9204 cm^3
• Polarizability: 47.494293 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds