ethyl 2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoate

• ChemBase ID: 181727
• Molecular Formular: C17H20O5
• Molecular Mass: 304.3377
• Monoisotopic Mass: 304.13107374
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(C(=O)OCC)C)CC
• Canonical SMILES: CCOC(=O)C(Oc1cc2oc(=O)cc(c2cc1CC)C)C
• InChI: InChI=1S/C17H20O5/c1-5-12-8-13-10(3)7-16(18)22-15(13)9-14(12)21-11(4)17(19)20-6-2/h7-9,11H,5-6H2,1-4H3
• InChIKey: PZYJJNJAECYRQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoate
• IUPAC Traditional name: ethyl 2-[(6-ethyl-4-methyl-2-oxochromen-7-yl)oxy]propanoate

Database IDs

• PubChem SID: 164237637
• PubChem CID: 2841307

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4325225
• LogD (pH = 7.4): 3.4325225
• Log P: 3.4325225
• Molar Refractivity: 82.0322 cm^3
• Polarizability: 31.811516 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds