ethyl 3-benzyl-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase ID: 226557
• Molecular Formular: C21H18O5
• Molecular Mass: 350.36462
• Monoisotopic Mass: 350.11542368
• SMILES: c12c(OC(C2Cc2ccccc2)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1Cc1ccccc1)c(=O)oc1c2cccc1
• InChI: InChI=1S/C21H18O5/c1-2-24-21(23)19-15(12-13-8-4-3-5-9-13)17-18(26-19)14-10-6-7-11-16(14)25-20(17)22/h3-11,15,19H,2,12H2,1H3
• InChIKey: CQXNSJBKWGBXDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

Database IDs

• PubChem SID: 164282467
• PubChem CID: 71753720

CALCULATED PROPERTIES

• Acid pKa: 3.9948206
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.749923
• LogD (pH = 7.4): 0.9544682
• Log P: 3.2006447
• Molar Refractivity: 95.3328 cm^3
• Polarizability: 37.066326 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds