(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide

C17H13ClFN3O — CID 108849985

IUPAC(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1ccc(F)cc1
InChIInChI=1S/C17H13ClFN3O/c1-11-2-3-13(18)8-16(11)22-17(23)12(9-20)10-21-15-6-4-14(19)5-7-15/h2-8,10,21H,1H3,(H,22,23)/b12-10-
InChIKeyYNXOMLQMSMSKDQ-BENRWUELSA-N
MW329.76 g/mol
LogP4.25
Rot. Bonds4

About (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide

(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide (PubChem CID 108849985) has the molecular formula C17H13ClFN3O and a molecular weight of 329.76 g/mol. Its IUPAC name is (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide
PubChem CID108849985
Molecular FormulaC17H13ClFN3O
Molecular Weight329.76 g/mol
Exact Mass329.07
IUPAC Name(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1ccc(F)cc1
InChIInChI=1S/C17H13ClFN3O/c1-11-2-3-13(18)8-16(11)22-17(23)12(9-20)10-21-15-6-4-14(19)5-7-15/h2-8,10,21H,1H3,(H,22,23)/b12-10-
InChIKeyYNXOMLQMSMSKDQ-BENRWUELSA-N
XLogP4.25
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 54.25
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

(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108849901
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817259
(Z)-3-(tert-butylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108849947
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,3-dimethylanilino)prop-2-enamide
CID 108850000
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108850125
3-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108849898
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855192
2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108849966
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857958
2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108850119
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858549
methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108850212

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide (CID 108849985) is (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide is Cc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1ccc(F)cc1.
What is the InChIKey of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide?
The InChIKey is YNXOMLQMSMSKDQ-BENRWUELSA-N. The full InChI is InChI=1S/C17H13ClFN3O/c1-11-2-3-13(18)8-16(11)22-17(23)12(9-20)10-21-15-6-4-14(19)5-7-15/h2-8,10,21H,1H3,(H,22,23)/b12-10-.
What are the key properties of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide?
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide has a molecular weight of 329.76 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide is sourced from PubChem (CID 108849985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).