7-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-4-phenyl-2H-chromen-2-one

• ChemBase ID: 180858
• Molecular Formular: C24H24O5
• Molecular Mass: 392.44436
• Monoisotopic Mass: 392.16237387
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)C1CC(OCC1)(C)C)cc2)c1ccccc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C24H24O5/c1-24(2)14-17(10-11-28-24)21(25)15-27-18-8-9-19-20(16-6-4-3-5-7-16)13-23(26)29-22(19)12-18/h3-9,12-13,17H,10-11,14-15H2,1-2H3
• InChIKey: KCFPWFWFSQXBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164236768
• PubChem CID: 2861374

CALCULATED PROPERTIES

• Acid pKa: 17.063272
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9846532
• LogD (pH = 7.4): 3.9846532
• Log P: 3.9846532
• Molar Refractivity: 119.0079 cm^3
• Polarizability: 42.567745 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds