[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C17H11Cl3N2O5 — CID 46793025

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H11Cl3N2O5/c18-12-4-1-10(7-14(12)20)2-6-17(24)27-9-16(23)21-15-8-11(22(25)26)3-5-13(15)19/h1-8H,9H2,(H,21,23)/b6-2+
InChIKeyBSKJKHQDRXFMNT-QHHAFSJGSA-N
MW429.64 g/mol
LogP4.75
Rot. Bonds6

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 46793025) has the molecular formula C17H11Cl3N2O5 and a molecular weight of 429.64 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID46793025
Molecular FormulaC17H11Cl3N2O5
Molecular Weight429.64 g/mol
Exact Mass427.97
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H11Cl3N2O5/c18-12-4-1-10(7-14(12)20)2-6-17(24)27-9-16(23)21-15-8-11(22(25)26)3-5-13(15)19/h1-8H,9H2,(H,21,23)/b6-2+
InChIKeyBSKJKHQDRXFMNT-QHHAFSJGSA-N
XLogP4.75
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.64
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 5226366
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 27043311
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618562
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191670
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 29316284
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852497
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41358431
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4540243
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861070
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191653
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567979
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2510111

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 46793025) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is BSKJKHQDRXFMNT-QHHAFSJGSA-N. The full InChI is InChI=1S/C17H11Cl3N2O5/c18-12-4-1-10(7-14(12)20)2-6-17(24)27-9-16(23)21-15-8-11(22(25)26)3-5-13(15)19/h1-8H,9H2,(H,21,23)/b6-2+.
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 429.64 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 46793025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).