methyl 5-{[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate

• ChemBase ID: 186603
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: c12oc(=O)cc(c1ccc(c2)OCc1oc(C(=O)OC)cc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCc1ccc(o1)C(=O)OC
• InChI: InChI=1S/C19H18O6/c1-3-4-12-9-18(20)25-17-10-13(5-7-15(12)17)23-11-14-6-8-16(24-14)19(21)22-2/h5-10H,3-4,11H2,1-2H3
• InChIKey: HYGBUXSESCENMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2-oxo-4-propylchromen-7-yl)oxy]methyl}furan-2-carboxylate

Database IDs

• PubChem SID: 164242513
• PubChem CID: 751245

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.522418
• LogD (pH = 7.4): 3.522418
• Log P: 3.522418
• Molar Refractivity: 90.4021 cm^3
• Polarizability: 34.664185 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds