2-(4-{8-ethoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl}-2-methoxyphenoxy)acetonitrile

• ChemBase ID: 192991
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OCC)c1cc(c(cc1)OCC#N)OC
• Canonical SMILES: N#CCOc1ccc(cc1OC)c1cc(=O)c2c(c(c1)OCC)c(oc2C)C
• InChI: InChI=1S/C22H21NO5/c1-5-26-20-12-16(10-17(24)21-13(2)28-14(3)22(20)21)15-6-7-18(27-9-8-23)19(11-15)25-4/h6-7,10-12H,5,9H2,1-4H3
• InChIKey: OUTDGQLXKXTXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{8-ethoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl}-2-methoxyphenoxy)acetonitrile
• IUPAC Traditional name: 2-(4-{4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]furan-6-yl}-2-methoxyphenoxy)acetonitrile

Database IDs

• PubChem SID: 164248901
• PubChem CID: 1609029

CALCULATED PROPERTIES

• Acid pKa: 15.419725
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.43624
• LogD (pH = 7.4): 2.43624
• Log P: 2.43624
• Molar Refractivity: 107.7098 cm^3
• Polarizability: 39.61849 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds