ethyl (2E)-2-(1,3-dioxoisoindol-2-yl)imino-3-oxo-3-phenylpropanoate

C19H14N2O5 — CID 16719401

IUPACethyl (2E)-2-(1,3-dioxoisoindol-2-yl)imino-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)/C(=N/N1C(=O)c2ccccc2C1=O)C(=O)c1ccccc1
InChIInChI=1S/C19H14N2O5/c1-2-26-19(25)15(16(22)12-8-4-3-5-9-12)20-21-17(23)13-10-6-7-11-14(13)18(21)24/h3-11H,2H2,1H3/b20-15+
InChIKeyNSBNPZRJKBMGHZ-HMMYKYKNSA-N
MW350.33 g/mol
LogP2.08
Rot. Bonds5

About ethyl (2E)-2-(1,3-dioxoisoindol-2-yl)imino-3-oxo-3-phenylpropanoate

ethyl (2E)-2-(1,3-dioxoisoindol-2-yl)imino-3-oxo-3-phenylpropanoate (PubChem CID 16719401) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is ethyl (2E)-2-(1,3-dioxoisoindol-2-yl)imino-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(1,3-dioxoisoindol-2-yl)imino-3-oxo-3-phenylpropanoate
PubChem CID16719401
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Nameethyl (2E)-2-(1,3-dioxoisoindol-2-yl)imino-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)/C(=N/N1C(=O)c2ccccc2C1=O)C(=O)c1ccccc1
InChIInChI=1S/C19H14N2O5/c1-2-26-19(25)15(16(22)12-8-4-3-5-9-12)20-21-17(23)13-10-6-7-11-14(13)18(21)24/h3-11H,2H2,1H3/b20-15+
InChIKeyNSBNPZRJKBMGHZ-HMMYKYKNSA-N
XLogP2.08
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(1,3-dioxoisoindol-2-yl)imino-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl (2E)-2-(1,3-dioxoisoindol-2-yl)imino-3-oxo-3-phenylpropanoate (CID 16719401) is ethyl (2E)-2-(1,3-dioxoisoindol-2-yl)imino-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl (2E)-2-(1,3-dioxoisoindol-2-yl)imino-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl (2E)-2-(1,3-dioxoisoindol-2-yl)imino-3-oxo-3-phenylpropanoate is CCOC(=O)/C(=N/N1C(=O)c2ccccc2C1=O)C(=O)c1ccccc1.
What is the InChIKey of ethyl (2E)-2-(1,3-dioxoisoindol-2-yl)imino-3-oxo-3-phenylpropanoate?
The InChIKey is NSBNPZRJKBMGHZ-HMMYKYKNSA-N. The full InChI is InChI=1S/C19H14N2O5/c1-2-26-19(25)15(16(22)12-8-4-3-5-9-12)20-21-17(23)13-10-6-7-11-14(13)18(21)24/h3-11H,2H2,1H3/b20-15+.
What are the key properties of ethyl (2E)-2-(1,3-dioxoisoindol-2-yl)imino-3-oxo-3-phenylpropanoate?
ethyl (2E)-2-(1,3-dioxoisoindol-2-yl)imino-3-oxo-3-phenylpropanoate has a molecular weight of 350.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(1,3-dioxoisoindol-2-yl)imino-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 16719401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).