(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide

C19H11Cl2N3O4 — CID 126051792

IUPAC(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
SMILESC#CCOc1c(Cl)cc(Cl)cc1/C=C(\C#N)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H11Cl2N3O4/c1-2-6-28-18-12(8-14(20)9-17(18)21)7-13(11-22)19(25)23-15-4-3-5-16(10-15)24(26)27/h1,3-5,7-10H,6H2,(H,23,25)/b13-7+
InChIKeyGMKODBQLHGMOBG-NTUHNPAUSA-N
MW416.22 g/mol
LogP4.46
Rot. Bonds6

About (E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide

(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 126051792) has the molecular formula C19H11Cl2N3O4 and a molecular weight of 416.22 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
PubChem CID126051792
Molecular FormulaC19H11Cl2N3O4
Molecular Weight416.22 g/mol
Exact Mass415.01
IUPAC Name(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
SMILESC#CCOc1c(Cl)cc(Cl)cc1/C=C(\C#N)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H11Cl2N3O4/c1-2-6-28-18-12(8-14(20)9-17(18)21)7-13(11-22)19(25)23-15-4-3-5-16(10-15)24(26)27/h1,3-5,7-10H,6H2,(H,23,25)/b13-7+
InChIKeyGMKODBQLHGMOBG-NTUHNPAUSA-N
XLogP4.46
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 54.46
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(3-nitrophenyl)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

(E)-N-(3-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide
CID 126055928
(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 126050890
(E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide
CID 126052031
(E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126229036
(E)-2-cyano-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126048352
(Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126275555
(E)-N-(3-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)prop-2-enamide
CID 126056733
(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126272541
(Z)-3-[5-chloro-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126267558
(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]prop-2-enamide
CID 126088756
(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide
CID 99887191
(E)-2-cyano-N-(3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206731

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide (CID 126051792) is (E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide is C#CCOc1c(Cl)cc(Cl)cc1/C=C(\C#N)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is GMKODBQLHGMOBG-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H11Cl2N3O4/c1-2-6-28-18-12(8-14(20)9-17(18)21)7-13(11-22)19(25)23-15-4-3-5-16(10-15)24(26)27/h1,3-5,7-10H,6H2,(H,23,25)/b13-7+.
What are the key properties of (E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 416.22 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 126051792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).