9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-6-yl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 192203
• Molecular Formular: C23H19NO4
• Molecular Mass: 373.40126
• Monoisotopic Mass: 373.13140809
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(C)C)C)cc(c3)OC(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(Oc1cc2C(=CC(N3c2c(c1)C(=O)C3=O)(C)C)C)/C=C/c1ccccc1
• InChI: InChI=1S/C23H19NO4/c1-14-13-23(2,3)24-20-17(14)11-16(12-18(20)21(26)22(24)27)28-19(25)10-9-15-7-5-4-6-8-15/h4-13H,1-3H3/b10-9+
• InChIKey: SVIDEXSHVWZCQE-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-6-yl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-6-yl (2E)-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164248113
• PubChem CID: 1599987

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3733253
• LogD (pH = 7.4): 4.3733253
• Log P: 4.3733253
• Molar Refractivity: 107.3517 cm^3
• Polarizability: 40.36663 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds