2-(2,4-dichlorophenoxy)-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]acetamide

C17H13Cl2N3O4 — CID 6894450

IUPAC2-(2,4-dichlorophenoxy)-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)N/N=C/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13Cl2N3O4/c18-13-6-7-16(15(19)10-13)26-11-17(23)21-20-8-2-4-12-3-1-5-14(9-12)22(24)25/h1-10H,11H2,(H,21,23)/b4-2+,20-8+
InChIKeyBYEXUDQSCPNUQT-YAQJAHMSSA-N
MW394.21 g/mol
LogP4.10
Rot. Bonds7

About 2-(2,4-dichlorophenoxy)-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]acetamide

2-(2,4-dichlorophenoxy)-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]acetamide (PubChem CID 6894450) has the molecular formula C17H13Cl2N3O4 and a molecular weight of 394.21 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]acetamide
PubChem CID6894450
Molecular FormulaC17H13Cl2N3O4
Molecular Weight394.21 g/mol
Exact Mass393.03
IUPAC Name2-(2,4-dichlorophenoxy)-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)N/N=C/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13Cl2N3O4/c18-13-6-7-16(15(19)10-13)26-11-17(23)21-20-8-2-4-12-3-1-5-14(9-12)22(24)25/h1-10H,11H2,(H,21,23)/b4-2+,20-8+
InChIKeyBYEXUDQSCPNUQT-YAQJAHMSSA-N
XLogP4.10
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135827964
N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2-phenylacetamide
CID 6885582
2-(4-chlorophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6870633
N-[(E)-benzylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 6870666
5-[(Z)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-nitrophenolate
CID 7034418
2-(2,4-dichlorophenoxy)-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 6870038
2-(2,4-dichlorophenoxy)-N-[(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 1246133
2-(2,4-dichlorophenoxy)-N-[(3-methylphenyl)methylideneamino]acetamide
CID 831066
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 5230409
2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6898857
2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 56694365
N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 92652307

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]acetamide (CID 6894450) is 2-(2,4-dichlorophenoxy)-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]acetamide is O=C(COc1ccc(Cl)cc1Cl)N/N=C/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]acetamide?
The InChIKey is BYEXUDQSCPNUQT-YAQJAHMSSA-N. The full InChI is InChI=1S/C17H13Cl2N3O4/c18-13-6-7-16(15(19)10-13)26-11-17(23)21-20-8-2-4-12-3-1-5-14(9-12)22(24)25/h1-10H,11H2,(H,21,23)/b4-2+,20-8+.
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]acetamide?
2-(2,4-dichlorophenoxy)-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]acetamide has a molecular weight of 394.21 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]acetamide is sourced from PubChem (CID 6894450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).