[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

C18H16N2O6 — CID 2342858

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCOc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O6/c1-25-15-9-7-14(8-10-15)19-17(21)12-26-18(22)11-6-13-4-2-3-5-16(13)20(23)24/h2-11H,12H2,1H3,(H,19,21)/b11-6+
InChIKeyJRAFVRAIWJXWNE-IZZDOVSWSA-N
MW356.33 g/mol
LogP2.80
Rot. Bonds7

About [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 2342858) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID2342858
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCOc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O6/c1-25-15-9-7-14(8-10-15)19-17(21)12-26-18(22)11-6-13-4-2-3-5-16(13)20(23)24/h2-11H,12H2,1H3,(H,19,21)/b11-6+
InChIKeyJRAFVRAIWJXWNE-IZZDOVSWSA-N
XLogP2.80
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 2342858) is [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is COc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is JRAFVRAIWJXWNE-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-25-15-9-7-14(8-10-15)19-17(21)12-26-18(22)11-6-13-4-2-3-5-16(13)20(23)24/h2-11H,12H2,1H3,(H,19,21)/b11-6+.
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 356.33 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2342858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).