[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C21H17ClN2O5 — CID 7359802

IUPAC[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3C)cc2C1=O
InChIInChI=1S/C21H17ClN2O5/c1-3-8-24-19(26)15-6-4-13(10-16(15)20(24)27)21(28)29-11-18(25)23-17-7-5-14(22)9-12(17)2/h3-7,9-10H,1,8,11H2,2H3,(H,23,25)
InChIKeyWEWFXLHIFBRCCV-UHFFFAOYSA-N
MW412.83 g/mol
LogP3.23
Rot. Bonds6

About [2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 7359802) has the molecular formula C21H17ClN2O5 and a molecular weight of 412.83 g/mol. Its IUPAC name is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID7359802
Molecular FormulaC21H17ClN2O5
Molecular Weight412.83 g/mol
Exact Mass412.08
IUPAC Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3C)cc2C1=O
InChIInChI=1S/C21H17ClN2O5/c1-3-8-24-19(26)15-6-4-13(10-16(15)20(24)27)21(28)29-11-18(25)23-17-7-5-14(22)9-12(17)2/h3-7,9-10H,1,8,11H2,2H3,(H,23,25)
InChIKeyWEWFXLHIFBRCCV-UHFFFAOYSA-N
XLogP3.23
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16796544
[2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510733
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686240
[2-oxo-2-(2-phenylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510641
[2-(2,6-diethylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359875
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510628
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738647
N-(2,4-dimethylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 4825497
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 18085634
(2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359862
N-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9426235
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2642645

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 7359802) is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3C)cc2C1=O.
What is the InChIKey of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is WEWFXLHIFBRCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5/c1-3-8-24-19(26)15-6-4-13(10-16(15)20(24)27)21(28)29-11-18(25)23-17-7-5-14(22)9-12(17)2/h3-7,9-10H,1,8,11H2,2H3,(H,23,25).
What are the key properties of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 412.83 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 7359802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).