[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

C19H21ClN2O5 — CID 4803803

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H21ClN2O5/c1-11-6-7-12(20)8-15(11)21-16(23)10-27-17(24)9-22-18(25)13-4-2-3-5-14(13)19(22)26/h6-8,13-14H,2-5,9-10H2,1H3,(H,21,23)
InChIKeyVUQOEOKSONPMPC-UHFFFAOYSA-N
MW392.84 g/mol
LogP2.31
Rot. Bonds5

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 4803803) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
PubChem CID4803803
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H21ClN2O5/c1-11-6-7-12(20)8-15(11)21-16(23)10-27-17(24)9-22-18(25)13-4-2-3-5-14(13)19(22)26/h6-8,13-14H,2-5,9-10H2,1H3,(H,21,23)
InChIKeyVUQOEOKSONPMPC-UHFFFAOYSA-N
XLogP2.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-Chloro-2-methylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 3371875
N-(2-Chlorobenzoyl)glycine 2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl ester
CID 2418014
[2-(3-Chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3576709
[2-(2-Acetylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4020585
[2-(2,6-Dichloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4803429
[2-(2-Cyanoanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4205462
[2-Oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4449945
[2-(3,5-Dichloroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 1662626
[2-(2,5-Difluoroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4275093
[2-[[2-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24982839
[2-(2,3-Dimethylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 1667643
[2-(3-Chloro-2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803082

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 4803803) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is Cc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The InChIKey is VUQOEOKSONPMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c1-11-6-7-12(20)8-15(11)21-16(23)10-27-17(24)9-22-18(25)13-4-2-3-5-14(13)19(22)26/h6-8,13-14H,2-5,9-10H2,1H3,(H,21,23).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 392.84 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 4803803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).