Benzoic acid, 4-(1-(((2-chloro-5-((1-oxo-2-(3-pentadecylphenoxy)butyl)amino)phenyl)amino)carbonyl)-3,3-dimethyl-2-oxobutoxy)-
Basic information
- CAS
60247-55-4- Standard SMILES
CCCCCCCCCCCCCCCc1cccc(OC(CC)C(=O)Nc2ccc(Cl)c(NC(=O)C(Oc3ccc(C(=O)O)cc3)C(=O)C(C)(C)C)c2)c1- InChIKey
KWFFRGKTHOHHBY-UHFFFAOYSA-N- Molecular formula
- C45H61ClN2O7
- Average molar mass
- 777.4 g/mol
- Monoisotopic mass
- 776.41673
Names & identifiers
- Preferred name
- Benzoic acid, 4-(1-(((2-chloro-5-((1-oxo-2-(3-pentadecylphenoxy)butyl)amino)phenyl)amino)carbonyl)-3,3-dimethyl-2-oxobutoxy)-
- IUPAC
- 4-[1-[2-chloro-5-[2-(3-pentadecylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid
- English name
- 4-[1-[[[2-Chloro-5-[[1-oxo-2-(3-pentadecylphenoxy)butyl]amino]phenyl]amino]carbonyl]-3,3-dimethyl-2-oxobutoxy]benzoic acid
- Molecular formula
- C45H61ClN2O7
- Molecular weight
- 777.43
Names & synonyms
Benzoic acid, 4-[1-[[[2-chloro-5-[[1-oxo-2-(3-pentadecylphenoxy)butyl]amino]phenyl]amino]carbonyl]-3,3-dimethyl-2-oxobutoxy]-DTXSID008863864-(1-(((2-Chloro-5-((1-oxo-2-(3-pentadecylphenoxy)butyl)amino)phenyl)amino)carbonyl)-3,3-dimethyl-2-oxobutoxy)benzoic acidBenzoic acid, 4-(1-(((2-chloro-5-((1-oxo-2-(3-pentadecylphenoxy)butyl)amino)phenyl)amino)carbonyl)-3,3-dimethyl-2-oxobutoxy)-4-[1-[[[2-Chloro-5-[[1-oxo-2-(3-pentadecylphenoxy)butyl]amino]phenyl]amino]carbonyl]-3,3-dimethyl-2-oxobutoxy]benzoic acidRefChem:327370DTXCID70102571760247-55-4KWFFRGKTHOHHBY-UHFFFAOYSA-N4-[(1-{2-Chloro-5-[2-(3-pentadecylphenoxy)butanamido]anilino}-4,4-dimethyl-1,3-dioxopentan-2-yl)oxy]benzoic acid
Database identifiers
- CAS
60247-55-4- PubChem CID
- 3017175
- DTXSID
DTXSID00886386- Nikkaji
- J429.405J
Properties
Computed structural properties
- XLogP
- 14.5
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 26
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,140
Physicochemical properties
- EPA Substance Registry System
- 4 · Benzoic acid, 4-[1-[[[2-chloro-5-[[1-oxo-2-(3-pentadecylphenoxy)butyl]amino]phenyl]amino]carbonyl]-3,3-dimethyl-2-oxobutoxy]- (60247-55-4)
- 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.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-[1-[[[2-chloro-5-[[1-oxo-2-(3-pentadecylphenoxy)butyl]amino]phenyl]amino]carbonyl]-3,3-dimethyl-2-oxobutoxy]-: INACTIVE
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Compound notes
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