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

• ChemBase ID: 197249
• Molecular Formular: C19H22O7
• Molecular Mass: 362.37378
• Monoisotopic Mass: 362.13655304
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)OCC)C)C)CC(=O)OC
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)OC)C
• InChI: InChI=1S/C19H22O7/c1-6-24-18(21)12(4)25-15-8-7-13-10(2)14(9-16(20)23-5)19(22)26-17(13)11(15)3/h7-8,12H,6,9H2,1-5H3
• InChIKey: JFPDFNOZNGFYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253159
• PubChem CID: 4616174

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6537254
• LogD (pH = 7.4): 2.6537254
• Log P: 2.6537254
• Molar Refractivity: 92.8238 cm^3
• Polarizability: 36.31531 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