Basic information
- Standard SMILES
COC(=O)C1=C(Nc2ccc(Cl)cc2)CC(C(=O)OC)=C(Nc2ccc(Cl)cc2)C1- InChIKey
PODOFHKXOOHXSI-UHFFFAOYSA-N- Molecular formula
- C22H20Cl2N2O4
- Average molar mass
- 447.3 g/mol
- Monoisotopic mass
- 446.08001248
Names & identifiers
- Preferred name
- 1,4-Cyclohexadiene-1,4-dicarboxylic acid, 2,5-bis((4-chlorophenyl)amino)-, 1,4-dimethyl ester
- IUPAC
- dimethyl 2,5-bis(4-chloroanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
Names & synonyms
1,4-Cyclohexadiene-1,4-dicarboxylic acid, 2,5-bis((4-chlorophenyl)amino)-, dimethyl ester1,4-Cyclohexadiene-1,4-dicarboxylic acid, 2,5-bis((4-chlorophenyl)amino)-, 1,4-dimethyl ester1,4-Cyclohexadiene-1,4-dicarboxylic acid, 2,5-bis[(4-chlorophenyl)amino]-, dimethyl ester1,4-Cyclohexadiene-1,4-dicarboxylic acid, 2,5-bis[(4-chlorophenyl)amino]-, 1,4-dimethyl esterRefChem:41656171329-03-8SCHEMBL1415617DTXSID00749282,5-di(p-chloroanilino)-3,6-dihydroterephthalic acid dimethyl esterdimethyl 2,5-bis(4-chloroanilino)cyclohexa-1,4-diene-1,4-dicarboxylateDimethyl 2,5-bis{(4-chlorophenyl)amino}cyclohexa-1,4-diene-1,4-dicarboxylate
Database identifiers
- CAS
71329-03-8- PubChem CID
- 14745935
- DTXSID
DTXSID0074928
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 76.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 646
Safety & regulation
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,4-Cyclohexadiene-1,4-dicarboxylic acid, 2,5-bis[(4-chlorophenyl)amino]-, 1,4-dimethyl ester: ACTIVE
Related reactions
6 records
Linked notes
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