[2-(3-chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate

C22H25ClN2O5 — CID 3576709

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C22H25ClN2O5/c1-13(2)10-18(25-20(27)16-8-3-4-9-17(16)21(25)28)22(29)30-12-19(26)24-15-7-5-6-14(23)11-15/h3-7,11,13,16-18H,8-10,12H2,1-2H3,(H,24,26)
InChIKeyRLNDFWXYRVKAAN-UHFFFAOYSA-N
MW432.90 g/mol
LogP3.19
Rot. Bonds7

About [2-(3-chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate

[2-(3-chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate (PubChem CID 3576709) has the molecular formula C22H25ClN2O5 and a molecular weight of 432.90 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
PubChem CID3576709
Molecular FormulaC22H25ClN2O5
Molecular Weight432.90 g/mol
Exact Mass432.15
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C22H25ClN2O5/c1-13(2)10-18(25-20(27)16-8-3-4-9-17(16)21(25)28)22(29)30-12-19(26)24-15-7-5-6-14(23)11-15/h3-7,11,13,16-18H,8-10,12H2,1-2H3,(H,24,26)
InChIKeyRLNDFWXYRVKAAN-UHFFFAOYSA-N
XLogP3.19
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate (CID 3576709) is [2-(3-chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
The InChIKey is RLNDFWXYRVKAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5/c1-13(2)10-18(25-20(27)16-8-3-4-9-17(16)21(25)28)22(29)30-12-19(26)24-15-7-5-6-14(23)11-15/h3-7,11,13,16-18H,8-10,12H2,1-2H3,(H,24,26).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
[2-(3-chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate has a molecular weight of 432.90 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 3576709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).