ethyl 4-oxo-7-(prop-2-en-1-yloxy)-8-propyl-4H-chromene-2-carboxylate

• ChemBase ID: 79520
• Molecular Formular: C18H20O5
• Molecular Mass: 316.3484
• Monoisotopic Mass: 316.13107374
• SMILES: o1c2c(c(ccc2c(=O)cc1C(=O)OCC)OCC=C)CCC
• Canonical SMILES: CCCc1c(OCC=C)ccc2c1oc(cc2=O)C(=O)OCC
• InChI: InChI=1S/C18H20O5/c1-4-7-13-15(22-10-5-2)9-8-12-14(19)11-16(23-17(12)13)18(20)21-6-3/h5,8-9,11H,2,4,6-7,10H2,1,3H3
• InChIKey: KXEKOLSVKJVLPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-7-(prop-2-en-1-yloxy)-8-propyl-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-7-(prop-2-en-1-yloxy)-8-propylchromene-2-carboxylate
• Synonyms: ethyl 7-(allyloxy)-4-oxo-8-propyl-4H-chromene-2-carboxylate

Database IDs

• MDL Number: MFCD00100585
• PubChem SID: 162044283
• PubChem CID: 2775168

CALCULATED PROPERTIES

• Acid pKa: 12.214504
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0092797
• LogD (pH = 7.4): 4.0092773
• Log P: 4.0092797
• Molar Refractivity: 87.9802 cm^3
• Polarizability: 33.31756 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true