ethyl 3-(4-methyl-2-oxo-7-propoxy-2H-chromen-3-yl)propanoate

• ChemBase ID: 195338
• Molecular Formular: C18H22O5
• Molecular Mass: 318.36428
• Monoisotopic Mass: 318.1467238
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCCC)CCC(=O)OCC
• Canonical SMILES: CCCOc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)OCC
• InChI: InChI=1S/C18H22O5/c1-4-10-22-13-6-7-14-12(3)15(8-9-17(19)21-5-2)18(20)23-16(14)11-13/h6-7,11H,4-5,8-10H2,1-3H3
• InChIKey: QZLVEBOTTZZTPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251248
• PubChem CID: 1748756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2715614
• LogD (pH = 7.4): 3.2715614
• Log P: 3.2715614
• Molar Refractivity: 86.3086 cm^3
• Polarizability: 33.72402 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