ethyl 3-{4,8-dimethyl-2-oxo-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-3-yl}propanoate

• ChemBase ID: 193260
• Molecular Formular: C25H26O6
• Molecular Mass: 422.47034
• Monoisotopic Mass: 422.17293855
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)c1ccccc1)C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)c1ccccc1)C
• InChI: InChI=1S/C25H26O6/c1-5-29-22(26)14-12-20-15(2)19-11-13-21(16(3)24(19)31-25(20)28)30-17(4)23(27)18-9-7-6-8-10-18/h6-11,13,17H,5,12,14H2,1-4H3
• InChIKey: GNIZQQLYHIOWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{4,8-dimethyl-2-oxo-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{4,8-dimethyl-2-oxo-7-[(1-oxo-1-phenylpropan-2-yl)oxy]chromen-3-yl}propanoate

Database IDs

• PubChem SID: 164249170
• PubChem CID: 3809367

CALCULATED PROPERTIES

• Acid pKa: 16.941557
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.706639
• LogD (pH = 7.4): 4.706639
• Log P: 4.706639
• Molar Refractivity: 116.4728 cm^3
• Polarizability: 45.12891 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds