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

• ChemBase ID: 226985
• Molecular Formular: C22H18O7
• Molecular Mass: 394.37412
• Monoisotopic Mass: 394.10525292
• SMILES: c12c(OC(C2c2ccc(C(=O)OC)cc2)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc(cc1)C(=O)OC)c(=O)oc1c2cccc1
• InChI: InChI=1S/C22H18O7/c1-3-27-22(25)19-16(12-8-10-13(11-9-12)20(23)26-2)17-18(29-19)14-6-4-5-7-15(14)28-21(17)24/h4-11,16,19H,3H2,1-2H3
• InChIKey: LIIQUDBAPLPPBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282895
• PubChem CID: 71754127

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7595532
• LogD (pH = 7.4): 2.7595532
• Log P: 2.7595532
• Molar Refractivity: 102.7571 cm^3
• Polarizability: 39.685646 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds