[2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

C28H26N2O5 — CID 31198468

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C28H26N2O5/c1-3-19-11-8-12-20(4-2)25(19)29-24(31)17-35-28(34)21-13-14-22-23(15-21)27(33)30(26(22)32)16-18-9-6-5-7-10-18/h5-15H,3-4,16-17H2,1-2H3,(H,29,31)
InChIKeyMZQOGKVIQHUVLF-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.40
Rot. Bonds8

About [2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

[2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 31198468) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID31198468
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C28H26N2O5/c1-3-19-11-8-12-20(4-2)25(19)29-24(31)17-35-28(34)21-13-14-22-23(15-21)27(33)30(26(22)32)16-18-9-6-5-7-10-18/h5-15H,3-4,16-17H2,1-2H3,(H,29,31)
InChIKeyMZQOGKVIQHUVLF-UHFFFAOYSA-N
XLogP4.40
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.40
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-(2,6-diethylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359875
[2-(methylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198481
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31280759
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1188306
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4789818
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489583
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 44637901
(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
[2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489761
N-(2,6-diethylphenyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 31820336
[2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 42964839
propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 43018408

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (CID 31198468) is [2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is MZQOGKVIQHUVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-3-19-11-8-12-20(4-2)25(19)29-24(31)17-35-28(34)21-13-14-22-23(15-21)27(33)30(26(22)32)16-18-9-6-5-7-10-18/h5-15H,3-4,16-17H2,1-2H3,(H,29,31).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
[2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 31198468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).