[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

C24H19ClN2O6 — CID 29143967

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C24H19ClN2O6/c1-32-22-10-6-5-9-17(22)13-19(16-7-3-2-4-8-16)24(29)33-15-23(28)26-21-12-11-18(27(30)31)14-20(21)25/h2-14H,15H2,1H3,(H,26,28)/b19-13+
InChIKeyAFJDZOHVBFVDLF-CPNJWEJPSA-N
MW466.88 g/mol
LogP4.98
Rot. Bonds8

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 29143967) has the molecular formula C24H19ClN2O6 and a molecular weight of 466.88 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID29143967
Molecular FormulaC24H19ClN2O6
Molecular Weight466.88 g/mol
Exact Mass466.09
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C24H19ClN2O6/c1-32-22-10-6-5-9-17(22)13-19(16-7-3-2-4-8-16)24(29)33-15-23(28)26-21-12-11-18(27(30)31)14-20(21)25/h2-14H,15H2,1H3,(H,26,28)/b19-13+
InChIKeyAFJDZOHVBFVDLF-CPNJWEJPSA-N
XLogP4.98
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.88
LogP ≤ 54.98
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 35592151
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 40565879
2-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2513845
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2460171
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55385834
(2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 5025744
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 55315691
[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 16533995
3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 4710762
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (CID 29143967) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is AFJDZOHVBFVDLF-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H19ClN2O6/c1-32-22-10-6-5-9-17(22)13-19(16-7-3-2-4-8-16)24(29)33-15-23(28)26-21-12-11-18(27(30)31)14-20(21)25/h2-14H,15H2,1H3,(H,26,28)/b19-13+.
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 466.88 g/mol, XLogP of 4.98, 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-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 29143967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).