[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate

C26H22N2O5 — CID 4802391

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(C)c1
InChIInChI=1S/C26H22N2O5/c1-15-12-16(2)23(17(3)13-15)27-22(29)14-33-26(32)18-8-10-19(11-9-18)28-24(30)20-6-4-5-7-21(20)25(28)31/h4-13H,14H2,1-3H3,(H,27,29)
InChIKeyRLLIJTSZIGQWAR-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.21
Rot. Bonds5

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 4802391) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID4802391
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(C)c1
InChIInChI=1S/C26H22N2O5/c1-15-12-16(2)23(17(3)13-15)27-22(29)14-33-26(32)18-8-10-19(11-9-18)28-24(30)20-6-4-5-7-21(20)25(28)31/h4-13H,14H2,1-3H3,(H,27,29)
InChIKeyRLLIJTSZIGQWAR-UHFFFAOYSA-N
XLogP4.21
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.21
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-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188386
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylbenzoate
CID 7695929
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-phenylbenzoate
CID 42980133
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 16500646
(2-benzamido-2-oxoethyl) 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 42969272
[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 18074325
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(dimethylamino)benzoate
CID 8534561
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-phenylbenzoate
CID 7554635
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2447871
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate
CID 7796496
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 34512063
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-methylpyridine-3-carboxylate
CID 71823490

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 4802391) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is Cc1cc(C)c(NC(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is RLLIJTSZIGQWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-15-12-16(2)23(17(3)13-15)27-22(29)14-33-26(32)18-8-10-19(11-9-18)28-24(30)20-6-4-5-7-21(20)25(28)31/h4-13H,14H2,1-3H3,(H,27,29).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 442.47 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 4802391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).