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

• ChemBase ID: 226655
• Molecular Formular: C24H24O6
• Molecular Mass: 408.44376
• Monoisotopic Mass: 408.15728849
• SMILES: c12c(OC(C2c2ccc(OCC(C)C)cc2)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc(cc1)OCC(C)C)c(=O)oc1c2cccc1
• InChI: InChI=1S/C24H24O6/c1-4-27-24(26)22-19(15-9-11-16(12-10-15)28-13-14(2)3)20-21(30-22)17-7-5-6-8-18(17)29-23(20)25/h5-12,14,19,22H,4,13H2,1-3H3
• InChIKey: GQEQRBHYBSSLBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282565
• PubChem CID: 71753813

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.842708
• LogD (pH = 7.4): 3.842708
• Log P: 3.842708
• Molar Refractivity: 110.9392 cm^3
• Polarizability: 43.269527 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds