(11E)-12-hydroxy-2,8-dimethoxy-11-{[(4-methylphenyl)amino]methylidene}-12-(trifluoromethyl)-4,13-dioxatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one

• ChemBase ID: 218345
• Molecular Formular: C22H18F3NO6
• Molecular Mass: 449.3766296
• Monoisotopic Mass: 449.10862196
• SMILES: C\1(=C\Nc2ccc(cc2)C)/C(Oc2c(C1=O)c(c1c(c2OC)occ1)OC)(C(F)(F)F)O
• Canonical SMILES: COc1c2C(=O)/C(=C\Nc3ccc(cc3)C)/C(Oc2c(c2c1cco2)OC)(O)C(F)(F)F
• InChI: InChI=1S/C22H18F3NO6/c1-11-4-6-12(7-5-11)26-10-14-16(27)15-17(29-2)13-8-9-31-18(13)20(30-3)19(15)32-21(14,28)22(23,24)25/h4-10,26,28H,1-3H3/b14-10+
• InChIKey: AWEHTLPFWQAHGI-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11E)-12-hydroxy-2,8-dimethoxy-11-{[(4-methylphenyl)amino]methylidene}-12-(trifluoromethyl)-4,13-dioxatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraen-10-one
• IUPAC Traditional name: (11E)-12-hydroxy-2,8-dimethoxy-11-{[(4-methylphenyl)amino]methylidene}-12-(trifluoromethyl)-4,13-dioxatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraen-10-one

Database IDs

• PubChem SID: 164274255
• PubChem CID: 16408315

CALCULATED PROPERTIES

• Acid pKa: 7.5310283
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.7851217
• LogD (pH = 7.4): 3.5490255
• Log P: 3.7891424
• Molar Refractivity: 108.8067 cm^3
• Polarizability: 41.148727 Å^3
• Polar Surface Area: 90.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds