diethyl 2-[[4-chloro-2-(1,3-dioxoisoindol-2-yl)anilino]methylidene]propanedioate

C22H19ClN2O6 — CID 168518930

IUPACdiethyl 2-[[4-chloro-2-(1,3-dioxoisoindol-2-yl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(Cl)cc1N1C(=O)c2ccccc2C1=O)C(=O)OCC
InChIInChI=1S/C22H19ClN2O6/c1-3-30-21(28)16(22(29)31-4-2)12-24-17-10-9-13(23)11-18(17)25-19(26)14-7-5-6-8-15(14)20(25)27/h5-12,24H,3-4H2,1-2H3
InChIKeyYRMSQXGZLJOMHS-UHFFFAOYSA-N
MW442.86 g/mol
LogP3.56
Rot. Bonds7

About diethyl 2-[[4-chloro-2-(1,3-dioxoisoindol-2-yl)anilino]methylidene]propanedioate

diethyl 2-[[4-chloro-2-(1,3-dioxoisoindol-2-yl)anilino]methylidene]propanedioate (PubChem CID 168518930) has the molecular formula C22H19ClN2O6 and a molecular weight of 442.86 g/mol. Its IUPAC name is diethyl 2-[[4-chloro-2-(1,3-dioxoisoindol-2-yl)anilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-chloro-2-(1,3-dioxoisoindol-2-yl)anilino]methylidene]propanedioate
PubChem CID168518930
Molecular FormulaC22H19ClN2O6
Molecular Weight442.86 g/mol
Exact Mass442.09
IUPAC Namediethyl 2-[[4-chloro-2-(1,3-dioxoisoindol-2-yl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(Cl)cc1N1C(=O)c2ccccc2C1=O)C(=O)OCC
InChIInChI=1S/C22H19ClN2O6/c1-3-30-21(28)16(22(29)31-4-2)12-24-17-10-9-13(23)11-18(17)25-19(26)14-7-5-6-8-15(14)20(25)27/h5-12,24H,3-4H2,1-2H3
InChIKeyYRMSQXGZLJOMHS-UHFFFAOYSA-N
XLogP3.56
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-chloro-2-(1,3-dioxoisoindol-2-yl)anilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[4-chloro-2-(1,3-dioxoisoindol-2-yl)anilino]methylidene]propanedioate (CID 168518930) is diethyl 2-[[4-chloro-2-(1,3-dioxoisoindol-2-yl)anilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[4-chloro-2-(1,3-dioxoisoindol-2-yl)anilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[4-chloro-2-(1,3-dioxoisoindol-2-yl)anilino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(Cl)cc1N1C(=O)c2ccccc2C1=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-chloro-2-(1,3-dioxoisoindol-2-yl)anilino]methylidene]propanedioate?
The InChIKey is YRMSQXGZLJOMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O6/c1-3-30-21(28)16(22(29)31-4-2)12-24-17-10-9-13(23)11-18(17)25-19(26)14-7-5-6-8-15(14)20(25)27/h5-12,24H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[4-chloro-2-(1,3-dioxoisoindol-2-yl)anilino]methylidene]propanedioate?
diethyl 2-[[4-chloro-2-(1,3-dioxoisoindol-2-yl)anilino]methylidene]propanedioate has a molecular weight of 442.86 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-chloro-2-(1,3-dioxoisoindol-2-yl)anilino]methylidene]propanedioate is sourced from PubChem (CID 168518930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).