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

• ChemBase ID: 186930
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: c1(oc(c(c1)COc1cc2oc(=O)cc(c2cc1)CC)C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1ccc2c(c1)oc(=O)cc2CC)C
• InChI: InChI=1S/C19H18O6/c1-4-12-8-18(20)25-16-9-14(5-6-15(12)16)23-10-13-7-17(19(21)22-3)24-11(13)2/h5-9H,4,10H2,1-3H3
• InChIKey: MLIYYGAMRYLWEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242840
• PubChem CID: 798782

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3574097
• LogD (pH = 7.4): 3.3574097
• Log P: 3.3574097
• Molar Refractivity: 91.0733 cm^3
• Polarizability: 34.59014 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