Basic information
- CAS
724455-91-8- Standard SMILES
O=C(Nc1ccc(F)cc1F)c1ccccc1NC(=O)C1CC=CCC1C(=O)O- InChIKey
NWIWDICBYPXQKP-UHFFFAOYSA-N- Molecular formula
- C21H18F2N2O4
- Average molar mass
- 400.4 g/mol
Names & identifiers
- Preferred name
- 6-({2-[(2,4-Difluoroanilino)carbonyl]anilino}carbonyl)-3-cyclohexene-1-carboxylic acid
- IUPAC
- 6-[[2-[(2,4-difluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
- English name
- 6-({2-[(2,4-difluoroanilino)carbonyl]anilino}carbonyl)-3-cyclohexene-1-carboxylic acid
- Molecular formula
- C21H18F2N2O4
- Molecular weight
- 400.3754264
Names & synonyms
6-({2-[(2,4-difluoroanilino)carbonyl]anilino}carbonyl)-3-cyclohexene-1-carboxylic acidAQ-360/42570754MLS001147202CHEMBL1389743HMS2989M19SMR000673157
Database identifiers
- CAS
724455-91-8- ChEMBL
CHEMBL1389743
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 95.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 657
Experimental & physicochemical properties
Solubility59.7 [ug/mL] (The mean of the results at pH 7.4)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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