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

• ChemBase ID: 195977
• Molecular Formular: C18H22O5
• Molecular Mass: 318.36428
• Monoisotopic Mass: 318.1467238
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC(C)C
• InChI: InChI=1S/C18H22O5/c1-5-21-17(19)9-8-15-12(4)14-7-6-13(22-11(2)3)10-16(14)23-18(15)20/h6-7,10-11H,5,8-9H2,1-4H3
• InChIKey: GHCRWPLMWTVFOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251887
• PubChem CID: 907249

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.165614
• LogD (pH = 7.4): 3.165614
• Log P: 3.165614
• Molar Refractivity: 86.2034 cm^3
• Polarizability: 33.723877 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds