(Z)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C17H9ClF3N3O4 — CID 126235267

IUPAC(Z)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/c1cc(Cl)cc([N+](=O)[O-])c1O)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H9ClF3N3O4/c18-12-5-9(15(25)14(7-12)24(27)28)4-10(8-22)16(26)23-13-3-1-2-11(6-13)17(19,20)21/h1-7,25H,(H,23,26)/b10-4-
InChIKeyJJQKRFJDXRVKKN-WMZJFQQLSA-N
MW411.72 g/mol
LogP4.52
Rot. Bonds4

About (Z)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126235267) has the molecular formula C17H9ClF3N3O4 and a molecular weight of 411.72 g/mol. Its IUPAC name is (Z)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID126235267
Molecular FormulaC17H9ClF3N3O4
Molecular Weight411.72 g/mol
Exact Mass411.02
IUPAC Name(Z)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/c1cc(Cl)cc([N+](=O)[O-])c1O)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H9ClF3N3O4/c18-12-5-9(15(25)14(7-12)24(27)28)4-10(8-22)16(26)23-13-3-1-2-11(6-13)17(19,20)21/h1-7,25H,(H,23,26)/b10-4-
InChIKeyJJQKRFJDXRVKKN-WMZJFQQLSA-N
XLogP4.52
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.72
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-(5-nitrofuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126249870
(E)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126099304
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide
CID 119056356
3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5124565
(E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126045003
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
(E)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 126097162
(E)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 126095543
2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4098860
(E)-2-cyano-3-[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126050365
(E)-2-cyano-3-[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126056488

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126235267) is (Z)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C/c1cc(Cl)cc([N+](=O)[O-])c1O)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is JJQKRFJDXRVKKN-WMZJFQQLSA-N. The full InChI is InChI=1S/C17H9ClF3N3O4/c18-12-5-9(15(25)14(7-12)24(27)28)4-10(8-22)16(26)23-13-3-1-2-11(6-13)17(19,20)21/h1-7,25H,(H,23,26)/b10-4-.
What are the key properties of (Z)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 411.72 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126235267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).