ethyl 3-(7-ethoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoate

• ChemBase ID: 195981
• Molecular Formular: C18H22O5
• Molecular Mass: 318.36428
• Monoisotopic Mass: 318.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC
• InChI: InChI=1S/C18H22O5/c1-5-21-15-9-7-13-11(3)14(8-10-16(19)22-6-2)18(20)23-17(13)12(15)4/h7,9H,5-6,8,10H2,1-4H3
• InChIKey: NSTPCVGAJFKKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(7-ethoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoate
• IUPAC Traditional name: ethyl 3-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate

Database IDs

• PubChem SID: 164251891
• PubChem CID: 907252

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2624605
• LogD (pH = 7.4): 3.2624605
• Log P: 3.2624605
• Molar Refractivity: 86.8258 cm^3
• Polarizability: 33.650494 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