3-[[4-Chloro-1-(2,5-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
Basic information
- CAS
385403-47-4- Standard SMILES
O=C(O)c1cccc(NC2=C(Cl)C(=O)N(c3cc(Cl)ccc3Cl)C2=O)c1- InChIKey
UWGAEKVCSXAIFC-UHFFFAOYSA-N- Molecular formula
- C17H9Cl3N2O4
- Average molar mass
- 411.6 g/mol
Names & identifiers
- Preferred name
- 3-[[4-Chloro-1-(2,5-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
- IUPAC
- 3-[[4-chloro-1-(2,5-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
- English name
- 3-{[4-chloro-1-(2,5-dichlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
- Molecular formula
- C17H9Cl3N2O4
- Molecular weight
- 411.62
Names & synonyms
3-{[4-chloro-1-(2,5-dichlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid3-((4-chloro-1-(2,5-dichlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)amino)benzoic acidAF-399/15033077SCHEMBL251490533-[[4-chloro-1-(2,5-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acidAKOS002348957SR-01000232163SR-01000232163-1385403-47-4Benzoic acid, 3-[[4-chloro-1-(2,5-dichlorophenyl)-2,5-dihydro-2,5-dioxo-1H-pyrrol-3-yl]amino]-
Database identifiers
- CAS
385403-47-4
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 86.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 654
Physicochemical properties
- Boiling point
- 565.1 · 565.1±50.0 °C(Predicted)
- Density
- 1.7 · 1.70±0.1 g/cm3(Predicted)
- pka
- 4.18 · 4.18±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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