ethyl 5-{7-[(1-ethoxy-1-oxopropan-2-yl)oxy]-4-oxo-4H-chromen-3-yl}furan-2-carboxylate

• ChemBase ID: 182868
• Molecular Formular: C21H20O8
• Molecular Mass: 400.3787
• Monoisotopic Mass: 400.1158176
• SMILES: c1(c(=O)c2c(oc1)cc(OC(C(=O)OCC)C)cc2)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)occ(c2=O)c1ccc(o1)C(=O)OCC)C
• InChI: InChI=1S/C21H20O8/c1-4-25-20(23)12(3)28-13-6-7-14-18(10-13)27-11-15(19(14)22)16-8-9-17(29-16)21(24)26-5-2/h6-12H,4-5H2,1-3H3
• InChIKey: SLXOVRHNEUOARE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{7-[(1-ethoxy-1-oxopropan-2-yl)oxy]-4-oxo-4H-chromen-3-yl}furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-{7-[(1-ethoxy-1-oxopropan-2-yl)oxy]-4-oxochromen-3-yl}furan-2-carboxylate

Database IDs

• PubChem SID: 164238778
• PubChem CID: 2917237

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0698793
• LogD (pH = 7.4): 3.0698793
• Log P: 3.0698793
• Molar Refractivity: 101.3419 cm^3
• Polarizability: 39.162556 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds