ethyl 3-[7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxo-2H-chromen-3-yl]propanoate

• ChemBase ID: 197853
• Molecular Formular: C18H20O7
• Molecular Mass: 348.3472
• Monoisotopic Mass: 348.12090298
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)OC)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)OC
• InChI: InChI=1S/C18H20O7/c1-4-23-16(19)8-7-14-11(2)13-6-5-12(24-10-17(20)22-3)9-15(13)25-18(14)21/h5-6,9H,4,7-8,10H2,1-3H3
• InChIKey: JDYBKYDWQVAFLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxo-2H-chromen-3-yl]propanoate
• IUPAC Traditional name: ethyl 3-[7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate

Database IDs

• PubChem SID: 164253763
• PubChem CID: 907609

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0161083
• LogD (pH = 7.4): 2.0161083
• Log P: 2.0161083
• Molar Refractivity: 87.8897 cm^3
• Polarizability: 34.557404 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