N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide

• ChemBase ID: 157494
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: Cc1cc(cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1cccc(c1C)OC)C
• Canonical SMILES: COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
• InChIKey: QCAWEPFNJXQPAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
• IUPAC Traditional name: N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
• Synonyms: 3-Methoxy-2-methylbenzoic acid 2-(3,5-dimethylbenzoyl)-2-tert-butylhydrazide; Methoxyfenozide; 3-甲氧基-2-甲基苯甲酸 2-(3,5-二甲基苯甲酰)-2-叔丁基酰肼; 甲氧虫酰肼

Database IDs

• CAS Number: 161050-58-4
• MDL Number: MFCD03792750
• PubChem SID: 162251631
• PubChem CID: 105010

CALCULATED PROPERTIES

• Acid pKa: 13.903105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.74884
• LogD (pH = 7.4): 4.74884
• Log P: 4.74884
• Molar Refractivity: 108.9619 cm^3
• Polarizability: 40.76086 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 2
• Risk Statements: 51/53
• Safety Statements: 60
• Personal Protective Equipment: dust mask type N95 (US), Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C22H28N2O3

DETAILS

Sigma Aldrich - 32507

Legal Information
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