ethyl 4-oxo-3-[4-(propan-2-yl)phenyl]-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase ID: 226780
• Molecular Formular: C23H22O5
• Molecular Mass: 378.41778
• Monoisotopic Mass: 378.1467238
• SMILES: c12c(OC(C2c2ccc(cc2)C(C)C)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc(cc1)C(C)C)c(=O)oc1c2cccc1
• InChI: InChI=1S/C23H22O5/c1-4-26-23(25)21-18(15-11-9-14(10-12-15)13(2)3)19-20(28-21)16-7-5-6-8-17(16)27-22(19)24/h5-13,18,21H,4H2,1-3H3
• InChIKey: KTLIKILWODXOHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-3-[4-(propan-2-yl)phenyl]-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(4-isopropylphenyl)-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

Database IDs

• PubChem SID: 164282690
• PubChem CID: 71753932

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0010853
• LogD (pH = 7.4): 4.0010853
• Log P: 4.0010853
• Molar Refractivity: 104.9226 cm^3
• Polarizability: 40.665573 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