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

• ChemBase ID: 197581
• Molecular Formular: C19H24O5
• Molecular Mass: 332.39086
• Monoisotopic Mass: 332.16237387
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCCCC)CCC(=O)OCC
• Canonical SMILES: CCCCOc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)OCC
• InChI: InChI=1S/C19H24O5/c1-4-6-11-23-14-7-8-15-13(3)16(9-10-18(20)22-5-2)19(21)24-17(15)12-14/h7-8,12H,4-6,9-11H2,1-3H3
• InChIKey: ROFQNMWXRUDQNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253491
• PubChem CID: 1751343

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.71613
• LogD (pH = 7.4): 3.71613
• Log P: 3.71613
• Molar Refractivity: 90.9096 cm^3
• Polarizability: 35.56164 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds