(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide

C17H12Cl3N3O — CID 108822050

IUPAC(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C17H12Cl3N3O/c1-10-2-4-13(7-14(10)19)23-17(24)11(8-21)9-22-16-5-3-12(18)6-15(16)20/h2-7,9,22H,1H3,(H,23,24)/b11-9-
InChIKeyRJSCRSLGAAPUNR-LUAWRHEFSA-N
MW380.66 g/mol
LogP5.41
Rot. Bonds4

About (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide

(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide (PubChem CID 108822050) has the molecular formula C17H12Cl3N3O and a molecular weight of 380.66 g/mol. Its IUPAC name is (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide
PubChem CID108822050
Molecular FormulaC17H12Cl3N3O
Molecular Weight380.66 g/mol
Exact Mass379.00
IUPAC Name(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C17H12Cl3N3O/c1-10-2-4-13(7-14(10)19)23-17(24)11(8-21)9-22-16-5-3-12(18)6-15(16)20/h2-7,9,22H,1H3,(H,23,24)/b11-9-
InChIKeyRJSCRSLGAAPUNR-LUAWRHEFSA-N
XLogP5.41
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 55.41
H-Bond Donors ≤ 52
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

4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823169
4-[[(Z)-3-(4-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819210
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817259
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,4-dimethylanilino)prop-2-enamide
CID 108821755
(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858474
4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823151
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817193
(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816973
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858549
(Z)-3-(5-chloro-2-methylanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852208
(Z)-3-(5-chloro-2-methoxyanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825775
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2,5-dichloroanilino)prop-2-enamide
CID 108859256

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide (CID 108822050) is (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(Cl)cc2Cl)cc1Cl.
What is the InChIKey of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide?
The InChIKey is RJSCRSLGAAPUNR-LUAWRHEFSA-N. The full InChI is InChI=1S/C17H12Cl3N3O/c1-10-2-4-13(7-14(10)19)23-17(24)11(8-21)9-22-16-5-3-12(18)6-15(16)20/h2-7,9,22H,1H3,(H,23,24)/b11-9-.
What are the key properties of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide?
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide has a molecular weight of 380.66 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide is sourced from PubChem (CID 108822050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).