methyl 2-{7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 195042
• Molecular Formular: C23H22O7
• Molecular Mass: 410.41658
• Monoisotopic Mass: 410.13655304
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)c1cc(OC)ccc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C23H22O7/c1-13-17-8-9-20(29-12-19(24)15-6-5-7-16(10-15)27-3)14(2)22(17)30-23(26)18(13)11-21(25)28-4/h5-10H,11-12H2,1-4H3
• InChIKey: WLAXXWQLFUESJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164250952
• PubChem CID: 1299758

CALCULATED PROPERTIES

• Acid pKa: 16.545898
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1788268
• LogD (pH = 7.4): 3.1788268
• Log P: 3.1788268
• Molar Refractivity: 109.0925 cm^3
• Polarizability: 42.14996 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds