3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxo-4H-chromen-7-yl thiophene-2-carboxylate

• ChemBase ID: 195960
• Molecular Formular: C24H18O6S
• Molecular Mass: 434.46112
• Monoisotopic Mass: 434.0824093
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1sccc1)c(c2)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)c1cccs1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H18O6S/c1-2-14-10-16-20(12-19(14)30-24(26)22-4-3-9-31-22)29-13-17(23(16)25)15-5-6-18-21(11-15)28-8-7-27-18/h3-6,9-13H,2,7-8H2,1H3
• InChIKey: HIMIJPBXDBKGHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxo-4H-chromen-7-yl thiophene-2-carboxylate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl thiophene-2-carboxylate

Database IDs

• PubChem SID: 164251870
• PubChem CID: 1301681

CALCULATED PROPERTIES

• LogD (pH = 5.5): 5.3830075
• LogD (pH = 7.4): 5.3830075
• Log P: 5.3830075
• Molar Refractivity: 115.0326 cm^3
• Polarizability: 44.040966 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• H Acceptors: 5
• H Donor: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds