ethyl 3-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase ID: 226592
• Molecular Formular: C25H24O7
• Molecular Mass: 436.45386
• Monoisotopic Mass: 436.15220311
• SMILES: c12c(OC(C2c2cc(c(OCC(=C)C)cc2)OC)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc(c(c1)OC)OCC(=C)C)c(=O)oc1c2cccc1
• InChI: InChI=1S/C25H24O7/c1-5-29-25(27)23-20(15-10-11-18(19(12-15)28-4)30-13-14(2)3)21-22(32-23)16-8-6-7-9-17(16)31-24(21)26/h6-12,20,23H,2,5,13H2,1,3-4H3
• InChIKey: XWTKNCJWGBWCGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

Database IDs

• PubChem SID: 164282502
• PubChem CID: 71753752

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4153447
• LogD (pH = 7.4): 3.4153447
• Log P: 3.4153447
• Molar Refractivity: 117.1029 cm^3
• Polarizability: 45.55736 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds