4-ethyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate

• ChemBase ID: 191496
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)c1occc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C16H12O5/c1-2-10-8-15(17)21-14-9-11(5-6-12(10)14)20-16(18)13-4-3-7-19-13/h3-9H,2H2,1H3
• InChIKey: JSUHTSLZPODQEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 4-ethyl-2-oxochromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164247406
• PubChem CID: 807412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2490048
• LogD (pH = 7.4): 3.2490048
• Log P: 3.2490048
• Molar Refractivity: 74.6254 cm^3
• Polarizability: 28.43968 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds