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

• ChemBase ID: 195836
• Molecular Formular: C19H24O5
• Molecular Mass: 332.39086
• Monoisotopic Mass: 332.16237387
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCCC)C)CCC(=O)OCC
• Canonical SMILES: CCCOc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)OCC
• InChI: InChI=1S/C19H24O5/c1-5-11-23-16-9-7-14-12(3)15(8-10-17(20)22-6-2)19(21)24-18(14)13(16)4/h7,9H,5-6,8,10-11H2,1-4H3
• InChIKey: DTBFITSNCALZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251746
• PubChem CID: 1799496

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7849827
• LogD (pH = 7.4): 3.7849827
• Log P: 3.7849827
• Molar Refractivity: 91.3498 cm^3
• Polarizability: 35.487846 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds