methyl 7-chloro-2-{[(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]amino]carbonyl}-2H,3H,4aH,5H-indeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate

• ChemBase ID: 127828
• Molecular Formular: C22H17ClF3N3O7
• Molecular Mass: 527.8344896
• Monoisotopic Mass: 527.07071224
• SMILES: COC(=O)N(C(=O)N1COC2(Cc3c(ccc(Cl)c3)C2=N1)C(=O)OC)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3
• InChIKey: VBCVPMMZEGZULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-chloro-2-{[(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]amino]carbonyl}-2H,3H,4aH,5H-indeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate
• IUPAC Systematic name: (S)-Methyl 7-chloro-2-{[(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]amino]carbonyl}-2H,3H,4aH,5H-indeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate
• IUPAC Traditional name: dpx-JW062
• Synonyms: Indoxacarb

Database IDs

• CAS Number: 173584-44-6
• Beilstein Number: 8366683
• PubChem SID: 162222146
• PubChem CID: 9936739; 107720
• CHEBI ID: 38630
• ATC CODE: QP53AX27
• Chemspider ID: 96889
• KEGG ID: D06316
• MeSH Name: Indoxacarb
• Unique Ingredient Identifier: 52H0D26MWR
• Wikipedia Title: Indoxacarb

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.389439
• LogD (pH = 7.4): 5.389439
• Log P: 5.389439
• Molar Refractivity: 112.0135 cm^3
• Polarizability: 44.387203 Å^3
• Polar Surface Area: 106.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 88.1°C (99% indoxacarb PAI)

Safety Information

• UN Number: UN 3077
• Safety Statements: R