4-{4-[(4-Iodobenzylidene)amino]anilino}-4-oxobutanoic acid
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Basic information
- CAS
385402-15-3- Standard SMILES
O=C(O)CCC(=O)Nc1ccc(N=Cc2ccc(I)cc2)cc1- InChIKey
BASGYNMPWJATTK-UHFFFAOYSA-N- Molecular formula
- C17H15IN2O3
- Average molar mass
- 422.22 g/mol
- Monoisotopic mass
- 422.01274
Names & identifiers
- Preferred name
- 4-{4-[(4-Iodobenzylidene)amino]anilino}-4-oxobutanoic acid
- IUPAC
- 4-[4-[(4-iodophenyl)methylideneamino]anilino]-4-oxobutanoic acid
- English name
- 4-{4-[(4-iodobenzylidene)amino]anilino}-4-oxobutanoic acid
- Molecular formula
- C17H15IN2O3
- Molecular weight
- 422.22
Names & synonyms
4-{4-[(4-iodobenzylidene)amino]anilino}-4-oxobutanoic acidOprea1_232895Oprea1_859110AF-399/150301494-[4-[(4-iodophenyl)methylideneamino]anilino]-4-oxobutanoic acidAKOS002161838ST500363573-(N-{4-[(1E)-2-(4-iodophenyl)-1-azavinyl]phenyl}carbamoyl)propanoic acid
Database identifiers
- CAS
385402-15-3- PubChem CID
- 1226539
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 78.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 426
Physicochemical properties
- Boiling point
- 631.87 · 631.870±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.575 · 1.575±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.79 · 4.790±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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