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

• ChemBase ID: 189492
• Molecular Formular: C26H30O6
• Molecular Mass: 438.5128
• Monoisotopic Mass: 438.20423868
• SMILES: c1(c(=O)c2c(oc1)cc(OC(C(=O)OCC(C)C)C)cc2)Oc1ccc(C(C)(C)C)cc1
• Canonical SMILES: CC(COC(=O)C(Oc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)C(C)(C)C)C)C
• InChI: InChI=1S/C26H30O6/c1-16(2)14-30-25(28)17(3)31-20-11-12-21-22(13-20)29-15-23(24(21)27)32-19-9-7-18(8-10-19)26(4,5)6/h7-13,15-17H,14H2,1-6H3
• InChIKey: SJCSQGMWEYVMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245402
• PubChem CID: 2788815

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.0508385
• LogD (pH = 7.4): 6.0508385
• Log P: 6.0508385
• Molar Refractivity: 121.7363 cm^3
• Polarizability: 47.494137 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds