2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide

C28H19Cl2N3O — CID 3314211

IUPAC2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide
SMILESN#CC(=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C28H19Cl2N3O/c29-22-13-16-26(30)27(18-22)32-28(34)21(19-31)17-20-11-14-25(15-12-20)33(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-18H,(H,32,34)
InChIKeyMZPMGPWDMRYBIK-UHFFFAOYSA-N
MW484.39 g/mol
LogP8.01
Rot. Bonds6

About 2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide

2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide (PubChem CID 3314211) has the molecular formula C28H19Cl2N3O and a molecular weight of 484.39 g/mol. Its IUPAC name is 2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide
PubChem CID3314211
Molecular FormulaC28H19Cl2N3O
Molecular Weight484.39 g/mol
Exact Mass483.09
IUPAC Name2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide
SMILESN#CC(=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C28H19Cl2N3O/c29-22-13-16-26(30)27(18-22)32-28(34)21(19-31)17-20-11-14-25(15-12-20)33(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-18H,(H,32,34)
InChIKeyMZPMGPWDMRYBIK-UHFFFAOYSA-N
XLogP8.01
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 6181068
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 6213837
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-thiophen-3-ylprop-2-enamide
CID 2376096
2-cyano-N-(2,5-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871092
2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 4506842
(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 24604556
(E)-N-[2-chloro-5-[(3-chlorophenyl)sulfamoyl]phenyl]-2-cyano-3-phenylprop-2-enamide
CID 6259731
2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 78575259
(E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 7967210
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(2-methylanilino)prop-2-enamide
CID 108825385
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(dipropylamino)prop-2-enamide
CID 108825593
(E)-3-(4-chlorophenyl)-2-(2,5-dichloroanilino)prop-2-enenitrile
CID 19165880

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide (CID 3314211) is 2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide is N#CC(=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide?
The InChIKey is MZPMGPWDMRYBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2N3O/c29-22-13-16-26(30)27(18-22)32-28(34)21(19-31)17-20-11-14-25(15-12-20)33(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-18H,(H,32,34).
What are the key properties of 2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide?
2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide has a molecular weight of 484.39 g/mol, XLogP of 8.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide is sourced from PubChem (CID 3314211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).