ethyl 3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 196363
• Molecular Formular: C19H22O5
• Molecular Mass: 330.37498
• Monoisotopic Mass: 330.1467238
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C19H22O5/c1-5-22-18(20)9-8-16-13(4)15-7-6-14(23-11-12(2)3)10-17(15)24-19(16)21/h6-7,10H,2,5,8-9,11H2,1,3-4H3
• InChIKey: WSFGUGWPDSYPTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanoate

Database IDs

• PubChem SID: 164252273
• PubChem CID: 907322

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.366842
• LogD (pH = 7.4): 3.366842
• Log P: 3.366842
• Molar Refractivity: 90.4807 cm^3
• Polarizability: 35.317528 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