[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C24H19ClN2O6 — CID 46790575

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1
InChIInChI=1S/C24H19ClN2O6/c1-32-19-11-7-16(8-12-19)9-14-22(28)33-23(17-5-3-2-4-6-17)24(29)26-21-13-10-18(27(30)31)15-20(21)25/h2-15,23H,1H3,(H,26,29)/b14-9+
InChIKeyDOWTWKVFMYNRAV-NTEUORMPSA-N
MW466.88 g/mol
LogP5.19
Rot. Bonds8

About [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 46790575) has the molecular formula C24H19ClN2O6 and a molecular weight of 466.88 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID46790575
Molecular FormulaC24H19ClN2O6
Molecular Weight466.88 g/mol
Exact Mass466.09
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1
InChIInChI=1S/C24H19ClN2O6/c1-32-19-11-7-16(8-12-19)9-14-22(28)33-23(17-5-3-2-4-6-17)24(29)26-21-13-10-18(27(30)31)15-20(21)25/h2-15,23H,1H3,(H,26,29)/b14-9+
InChIKeyDOWTWKVFMYNRAV-NTEUORMPSA-N
XLogP5.19
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.88
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 46790636
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
CID 42963091
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 42963264
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7860792
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 42963155
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-methoxyphenyl)acetate
CID 43007850
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 42524006
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 5146604
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7459023
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 42970001

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 46790575) is [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OC(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is DOWTWKVFMYNRAV-NTEUORMPSA-N. The full InChI is InChI=1S/C24H19ClN2O6/c1-32-19-11-7-16(8-12-19)9-14-22(28)33-23(17-5-3-2-4-6-17)24(29)26-21-13-10-18(27(30)31)15-20(21)25/h2-15,23H,1H3,(H,26,29)/b14-9+.
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 466.88 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 46790575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).