[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

C18H15Cl3N2O5 — CID 46794450

IUPAC[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)C2CC=CCC2C1=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H15Cl3N2O5/c19-11-5-13(21)14(6-12(11)20)22-15(24)8-28-16(25)7-23-17(26)9-3-1-2-4-10(9)18(23)27/h1-2,5-6,9-10H,3-4,7-8H2,(H,22,24)
InChIKeyDSGHKSQJESMACV-UHFFFAOYSA-N
MW445.69 g/mol
LogP3.08
Rot. Bonds5

About [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (PubChem CID 46794450) has the molecular formula C18H15Cl3N2O5 and a molecular weight of 445.69 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
PubChem CID46794450
Molecular FormulaC18H15Cl3N2O5
Molecular Weight445.69 g/mol
Exact Mass444.00
IUPAC Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)C2CC=CCC2C1=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H15Cl3N2O5/c19-11-5-13(21)14(6-12(11)20)22-15(24)8-28-16(25)7-23-17(26)9-3-1-2-4-10(9)18(23)27/h1-2,5-6,9-10H,3-4,7-8H2,(H,22,24)
InChIKeyDSGHKSQJESMACV-UHFFFAOYSA-N
XLogP3.08
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.69
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940037
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645620
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 16600039
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2382642
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7836225
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 25412159
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7703762
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 7926616
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46794521
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46821394
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2500146
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 2099563

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (CID 46794450) is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is O=C(COC(=O)CN1C(=O)C2CC=CCC2C1=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The InChIKey is DSGHKSQJESMACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N2O5/c19-11-5-13(21)14(6-12(11)20)22-15(24)8-28-16(25)7-23-17(26)9-3-1-2-4-10(9)18(23)27/h1-2,5-6,9-10H,3-4,7-8H2,(H,22,24).
What are the key properties of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate has a molecular weight of 445.69 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is sourced from PubChem (CID 46794450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).