13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile

• ChemBase ID: 199519
• Molecular Formular: C23H20N2O4
• Molecular Mass: 388.4159
• Monoisotopic Mass: 388.14230713
• SMILES: c12c3c(C(C(=C(O3)N)C#N)c3ccc(cc3)OCC)ccc(=O)c1c(oc2C)C
• Canonical SMILES: CCOc1ccc(cc1)C1C(=C(N)Oc2c1ccc(=O)c1c2c(C)oc1C)C#N
• InChI: InChI=1S/C23H20N2O4/c1-4-27-15-7-5-14(6-8-15)21-16-9-10-18(26)19-12(2)28-13(3)20(19)22(16)29-23(25)17(21)11-24/h5-10,21H,4,25H2,1-3H3
• InChIKey: VQURLYKBRVGKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.0^2,^6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile
• IUPAC Traditional name: 13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.0^2,^6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile

Database IDs

• PubChem SID: 164255429
• PubChem CID: 3587226

CALCULATED PROPERTIES

• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.0939665
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4897864
• LogD (pH = 7.4): 2.4898489
• Log P: 2.4898498
• Molar Refractivity: 121.6083 cm^3
• Polarizability: 40.868977 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds