6-[4-(dimethylamino)phenyl]-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one

• ChemBase ID: 187542
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OCC)c1ccc(N(C)C)cc1
• Canonical SMILES: CCOc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H23NO3/c1-6-24-19-12-16(15-7-9-17(10-8-15)22(4)5)11-18(23)20-13(2)25-14(3)21(19)20/h7-12H,6H2,1-5H3
• InChIKey: ZMBVQLALLVBWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(dimethylamino)phenyl]-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one
• IUPAC Traditional name: 6-[4-(dimethylamino)phenyl]-8-ethoxy-1,3-dimethylcyclohepta[c]furan-4-one

Database IDs

• PubChem SID: 164243452
• PubChem CID: 933444

CALCULATED PROPERTIES

• Acid pKa: 15.863383
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2815156
• LogD (pH = 7.4): 3.3231368
• Log P: 3.3236942
• Molar Refractivity: 104.1481 cm^3
• Polarizability: 37.704193 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds