ethyl 5-[4-(benzoyloxy)-7-methoxy-2-oxo-6-propyl-2H-chromen-3-yl]furan-2-carboxylate

• ChemBase ID: 181843
• Molecular Formular: C27H24O8
• Molecular Mass: 476.47466
• Monoisotopic Mass: 476.14711773
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)CCC)OC)OC(=O)c1ccccc1)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(=O)oc2c(c1OC(=O)c1ccccc1)cc(c(c2)OC)CCC
• InChI: InChI=1S/C27H24O8/c1-4-9-17-14-18-22(15-21(17)31-3)34-27(30)23(19-12-13-20(33-19)26(29)32-5-2)24(18)35-25(28)16-10-7-6-8-11-16/h6-8,10-15H,4-5,9H2,1-3H3
• InChIKey: MCWYSQKHGMOARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[4-(benzoyloxy)-7-methoxy-2-oxo-6-propyl-2H-chromen-3-yl]furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-[4-(benzoyloxy)-7-methoxy-2-oxo-6-propylchromen-3-yl]furan-2-carboxylate

Database IDs

• PubChem SID: 164237753
• PubChem CID: 4366626

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2483215
• LogD (pH = 7.4): 5.2483215
• Log P: 5.2483215
• Molar Refractivity: 127.4637 cm^3
• Polarizability: 48.665607 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds