7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-3-(propan-2-yl)-2H-chromen-2-one

• ChemBase ID: 195538
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)c1ccc(cc1)OC)cc2)C)C(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)oc(=O)c(c2C)C(C)C
• InChI: InChI=1S/C22H22O5/c1-13(2)21-14(3)18-10-9-17(11-20(18)27-22(21)24)26-12-19(23)15-5-7-16(25-4)8-6-15/h5-11,13H,12H2,1-4H3
• InChIKey: IBZKQFPWBRVJIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-3-(propan-2-yl)-2H-chromen-2-one
• IUPAC Traditional name: 3-isopropyl-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one

Database IDs

• PubChem SID: 164251448
• PubChem CID: 1749159

CALCULATED PROPERTIES

• Acid pKa: 16.86749
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1267724
• LogD (pH = 7.4): 4.1267724
• Log P: 4.1267724
• Molar Refractivity: 102.1654 cm^3
• Polarizability: 39.583424 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds