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

• ChemBase ID: 196624
• Molecular Formular: C20H26O5
• Molecular Mass: 346.41744
• Monoisotopic Mass: 346.17802393
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCCCC)C)CCC(=O)OCC
• Canonical SMILES: CCCCOc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)OCC
• InChI: InChI=1S/C20H26O5/c1-5-7-12-24-17-10-8-15-13(3)16(9-11-18(21)23-6-2)20(22)25-19(15)14(17)4/h8,10H,5-7,9,11-12H2,1-4H3
• InChIKey: VIELZMRGCLYTSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252534
• PubChem CID: 1749274

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2295513
• LogD (pH = 7.4): 4.2295513
• Log P: 4.2295513
• Molar Refractivity: 95.9508 cm^3
• Polarizability: 37.326042 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