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

• ChemBase ID: 187486
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c12oc(=O)cc(c1ccc(c2)OCc1oc(C(=O)OC)cc1)CC
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1)oc(=O)cc2CC
• InChI: InChI=1S/C18H16O6/c1-3-11-8-17(19)24-16-9-12(4-6-14(11)16)22-10-13-5-7-15(23-13)18(20)21-2/h4-9H,3,10H2,1-2H3
• InChIKey: JMBPYPNQMBYKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243396
• PubChem CID: 751243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0778494
• LogD (pH = 7.4): 3.0778494
• Log P: 3.0778494
• Molar Refractivity: 85.8011 cm^3
• Polarizability: 32.831684 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds