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

• ChemBase ID: 184308
• Molecular Formular: C18H22O5
• Molecular Mass: 318.36428
• Monoisotopic Mass: 318.1467238
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)OCC)C)cc2)C)CCC
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)CCC)C
• InChI: InChI=1S/C18H22O5/c1-5-7-15-11(3)14-9-8-13(10-16(14)23-18(15)20)22-12(4)17(19)21-6-2/h8-10,12H,5-7H2,1-4H3
• InChIKey: OQNMLZQIJXFLOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-methyl-2-oxo-3-propyl-2H-chromen-7-yl)oxy]propanoate
• IUPAC Traditional name: ethyl 2-[(4-methyl-2-oxo-3-propylchromen-7-yl)oxy]propanoate

Database IDs

• PubChem SID: 164240218
• PubChem CID: 3121205

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7592204
• LogD (pH = 7.4): 3.7592204
• Log P: 3.7592204
• Molar Refractivity: 85.9491 cm^3
• Polarizability: 33.723392 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