Benzenepropanamide, 3-((2-(2,4-bis(1,1-dimethylpropyl)phenoxy)-1-oxobutyl)amino)-N-(2-methoxyphenyl)-beta-oxo-
Basic information
- CAS
27982-34-9- Standard SMILES
CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cccc(C(=O)CC(=O)Nc2ccccc2OC)c1- InChIKey
MYERYINJLCIOKL-UHFFFAOYSA-N- Molecular formula
- C36H46N2O5
- Average molar mass
- 586.8 g/mol
- Monoisotopic mass
- 586.34067257
Names & identifiers
- Preferred name
- Benzenepropanamide, 3-((2-(2,4-bis(1,1-dimethylpropyl)phenoxy)-1-oxobutyl)amino)-N-(2-methoxyphenyl)-beta-oxo-
- IUPAC
- 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[3-(2-methoxyanilino)-3-oxopropanoyl]phenyl]butanamide
- English name
- 3-[m-[[2-(2,4-di-tert-pentylphenoxy)butyryl]amino]phenyl]-N-(o-methoxyphenyl)-3-oxopropionamide
- Molecular formula
- C36H46N2O5
- Molecular weight
- 586.76
Names & synonyms
EINECS 248-757-8Benzenepropanamide, 3-[[2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-1-oxobutyl]amino]-N-(2-methoxyphenyl)-.beta.-oxo-DTXSID10885406Benzenepropanamide, 3-((2-(2,4-bis(1,1-dimethylpropyl)phenoxy)-1-oxobutyl)amino)-N-(2-methoxyphenyl)-beta-oxo-Benzenepropanamide, 3-[[2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-1-oxobutyl]amino]-N-(2-methoxyphenyl)-beta-oxo-RefChem:563568DTXCID20102478827982-34-92-[2,4-bis(2-methylbutan-2-yl)phenoxy]-n-(3-{3-[(2-methoxyphenyl)amino]-3-oxopropanoyl}phenyl)butanamideSCHEMBL11045657NS000505412-[2,4-Bis(2-methylbutan-2-yl)phenoxy]-N-{3-[3-(2-methoxyanilino)-3-oxopropanoyl]phenyl}butanamide
Show more names
2-(2,4-Di-tert-pentylphenoxy)-N-[3-[(o-methoxyanilinocarbonyl)acetyl]phenyl]butanamide2-(2,4-Di-tert-pentylphenoxy)-N-[3-(2-methoxyphenylaminocarbonylacetyl)phenyl]butyramide3-[m-[[2-(2,4-di-tert-pentylphenoxy)butyryl]amino]phenyl]-N-(o-methoxyphenyl)-3-oxopropionamide
Properties
Computed structural properties
- XLogP
- 9.4
- Topological polar surface area
- 93.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 14
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 917
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 105 °C · 105 °C(Solv: ligroine (8032-32-4))
- Boiling point
- 755.9 · 755.9±60.0 °C(Predicted)
- Density
- 1.12 · 1.120±0.06 g/cm3(Predicted)
- pka
- 10.66 · 10.66±0.46(Predicted)
- EPA Substance Registry System
- 3 · Benzenepropanamide, 3-[[2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-1-oxobutyl]amino]-N-(2-methoxyphenyl)-.beta.-oxo- (27982-34-9)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Benzenepropanamide, 3-[[2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-1-oxobutyl]amino]-N-(2-methoxyphenyl)-.beta.-oxo-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenepropanamide, 3-[[2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-1-oxobutyl]amino]-N-(2-methoxyphenyl)-.beta.-oxo-: INACTIVE
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Compound notes
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