2-(5-{(1Z)-3-[(4-chlorophenyl)amino]-2-cyano-3-oxoprop-1-en-1-yl}furan-2-yl)benzoic acid
Basic information
- CAS
5908-50-9- Standard SMILES
N#C/C(=C/c1ccc(-c2ccccc2C(=O)O)o1)C(=O)Nc1ccc(Cl)cc1- InChIKey
CLBBDIMRCRCVCM-QBFSEMIESA-N- Molecular formula
- C21H13ClN2O4
- Average molar mass
- 392.8 g/mol
- Monoisotopic mass
- 392.0563846
Names & identifiers
- Preferred name
- 2-(5-{(1Z)-3-[(4-chlorophenyl)amino]-2-cyano-3-oxoprop-1-en-1-yl}furan-2-yl)benzoic acid
- IUPAC
- 2-[5-[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
- English name
- Dodecane-1-14C
- Molecular formula
- C12H26
- Molecular weight
- 172.35284
Names & synonyms
ZINC137856555908-50-9DODECANE-1-14CAC1LZCTD2-(5-{(1Z)-3-[(4-chlorophenyl)amino]-2-cyano-3-oxoprop-1-en-1-yl}furan-2-yl)benzoic acid2-[5-[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acidDTXSID803657002-{5-[(1Z)-3-(4-Chloroanilino)-2-cyano-3-oxoprop-1-en-1-yl]furan-2-yl}benzoic acidMFCD01829633STK186380AKOS000323367ZINC000013785655
Show more names
n-dodecane-1-14C
N#CC(=Cc1ccc(o1)c1ccccc1C(=O)O)C(=O)Nc1ccc(cc1)Cl(Z)2(5(3((4chlorophenyl)amino)2cyano3oxoprop1en1yl)furan2yl)benzoicacid2(5((Z)3(4CHLOROANILINO)2CYANO3OXOPROP1ENYL)FURAN2YL)BENZOICACID(Z)-2-(5-(3-((4-chlorophenyl)amino)-2-cyano-3-oxoprop-1-en-1-yl)furan-2-yl)benzoic acid2(5((1Z)2((4CHLOROPHENYL)CARBAMOYL)2CYANOETH1EN1YL)FURAN2YL)BENZOICACID2(5((1Z)3((4CHLOROPHENYL)AMINO)2CYANO3OXOPROP1EN1YL)FURAN2YL)BENZOICACID2-(5-{3-[(4-chlorophenyl)amino]-2-cyano-3-oxo-1-propen-1-yl}-2-furyl)benzoic acidC1=CC=C(C(=C1)C2=CC=C(O2)C=C(C#N)C(=O)NC3=CC=C(C=C3)Cl)C(=O)O
Database identifiers
- CAS
5908-50-9- PubChem CID
- 1947568
- DTXSID
DTXSID80365700
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 663
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- Concentration
- 0.1 mCi/ml · 0.1 mCi/ml
- Specific Activity
- 50 · 50-60 mCi/mmol
- Solvent
- Ethanol
- RIDADR
- 2910 · UN 2910 7
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
- ridadr
- UN 2910 7
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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