methyl 2-{[3-(3-ethoxy-3-oxopropyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}propanoate

• ChemBase ID: 197294
• Molecular Formular: C20H24O7
• Molecular Mass: 376.40036
• Monoisotopic Mass: 376.15220311
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)OC)C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)OC)C
• InChI: InChI=1S/C20H24O7/c1-6-25-17(21)10-8-15-11(2)14-7-9-16(26-13(4)19(22)24-5)12(3)18(14)27-20(15)23/h7,9,13H,6,8,10H2,1-5H3
• InChIKey: VVDNRLWDLUBTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253204
• PubChem CID: 3824682

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.098294
• LogD (pH = 7.4): 3.098294
• Log P: 3.098294
• Molar Refractivity: 97.4248 cm^3
• Polarizability: 38.146492 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds