(E)-N-[2-(2-chloro-6-nitroanilino)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide

C17H14Cl3N3O3 — CID 5292076

IUPAC(E)-N-[2-(2-chloro-6-nitroanilino)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NCCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H14Cl3N3O3/c18-12-6-4-11(14(20)10-12)5-7-16(24)21-8-9-22-17-13(19)2-1-3-15(17)23(25)26/h1-7,10,22H,8-9H2,(H,21,24)/b7-5+
InChIKeyZWNBQTNGLDYXFJ-FNORWQNLSA-N
MW414.68 g/mol
LogP4.80
Rot. Bonds7

About (E)-N-[2-(2-chloro-6-nitroanilino)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide

(E)-N-[2-(2-chloro-6-nitroanilino)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 5292076) has the molecular formula C17H14Cl3N3O3 and a molecular weight of 414.68 g/mol. Its IUPAC name is (E)-N-[2-(2-chloro-6-nitroanilino)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-chloro-6-nitroanilino)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide
PubChem CID5292076
Molecular FormulaC17H14Cl3N3O3
Molecular Weight414.68 g/mol
Exact Mass413.01
IUPAC Name(E)-N-[2-(2-chloro-6-nitroanilino)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NCCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H14Cl3N3O3/c18-12-6-4-11(14(20)10-12)5-7-16(24)21-8-9-22-17-13(19)2-1-3-15(17)23(25)26/h1-7,10,22H,8-9H2,(H,21,24)/b7-5+
InChIKeyZWNBQTNGLDYXFJ-FNORWQNLSA-N
XLogP4.80
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.68
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

3-(2,4-dichlorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]prop-2-enamide
CID 2900278
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6113892
(E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 82335727
N-[2-(3-chlorophenyl)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 5056399
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6166785
3-(2,4-dichlorophenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 5185153
(E)-3-(2,4-dichlorophenyl)-N-(5-hydroxypentyl)prop-2-enamide
CID 107318451
(E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
CID 27336365
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 3322960
(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 51604937
2-(2-chloro-6-nitroanilino)ethylazanium
CID 7111827
(E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9269419

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-chloro-6-nitroanilino)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-chloro-6-nitroanilino)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide (CID 5292076) is (E)-N-[2-(2-chloro-6-nitroanilino)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-chloro-6-nitroanilino)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-chloro-6-nitroanilino)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1Cl)NCCNc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of (E)-N-[2-(2-chloro-6-nitroanilino)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
The InChIKey is ZWNBQTNGLDYXFJ-FNORWQNLSA-N. The full InChI is InChI=1S/C17H14Cl3N3O3/c18-12-6-4-11(14(20)10-12)5-7-16(24)21-8-9-22-17-13(19)2-1-3-15(17)23(25)26/h1-7,10,22H,8-9H2,(H,21,24)/b7-5+.
What are the key properties of (E)-N-[2-(2-chloro-6-nitroanilino)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
(E)-N-[2-(2-chloro-6-nitroanilino)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 414.68 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-chloro-6-nitroanilino)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 5292076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).