ethyl 4-oxo-3-{7-oxo-2H,3H,6H,7H-[1,4]dioxino[2,3-g]quinolin-8-yl}-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase ID: 227116
• Molecular Formular: C25H19NO8
• Molecular Mass: 461.42026
• Monoisotopic Mass: 461.11106657
• SMILES: c12c(OC(C1c1c(=O)[nH]c3c(c1)cc1c(c3)OCCO1)C(=O)OCC)c1c(oc2=O)cccc1
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1cc3cc4OCCOc4cc3[nH]c1=O)c(=O)oc1c2cccc1
• InChI: InChI=1S/C25H19NO8/c1-2-30-25(29)22-19(20-21(34-22)13-5-3-4-6-16(13)33-24(20)28)14-9-12-10-17-18(32-8-7-31-17)11-15(12)26-23(14)27/h3-6,9-11,19,22H,2,7-8H2,1H3,(H,26,27)
• InChIKey: SZUAFASRALVCNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-3-{7-oxo-2H,3H,6H,7H-[1,4]dioxino[2,3-g]quinolin-8-yl}-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-3-{7-oxo-2H,3H,6H-[1,4]dioxino[2,3-g]quinolin-8-yl}-2H,3H-furo[3,2-c]chromene-2-carboxylate

Database IDs

• PubChem SID: 164283026
• PubChem CID: 71754253

CALCULATED PROPERTIES

• Acid pKa: -15.765452
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.50219667
• LogD (pH = 7.4): -0.5019713
• Log P: -2.6718044
• Molar Refractivity: 120.2263 cm^3
• Polarizability: 45.440308 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds