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

• ChemBase ID: 195467
• Molecular Formular: C20H24O5
• Molecular Mass: 344.40156
• Monoisotopic Mass: 344.16237387
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC=C(C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C20H24O5/c1-5-23-19(21)9-8-17-14(4)16-7-6-15(24-11-10-13(2)3)12-18(16)25-20(17)22/h6-7,10,12H,5,8-9,11H2,1-4H3
• InChIKey: IGAHODXMYTWMNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251377
• PubChem CID: 907160

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.753477
• LogD (pH = 7.4): 3.753477
• Log P: 3.753477
• Molar Refractivity: 96.1542 cm^3
• Polarizability: 37.15648 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