[2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C26H22N2O5 — CID 1179094

IUPAC[2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)cc1
InChIInChI=1S/C26H22N2O5/c1-15-5-9-19(10-6-15)27-23(29)14-33-26(32)18-8-11-20-21(13-18)25(31)28(24(20)30)22-12-16(2)4-7-17(22)3/h4-13H,14H2,1-3H3,(H,27,29)
InChIKeyPJZSKHBENJLBFV-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.21
Rot. Bonds5

About [2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

[2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 1179094) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID1179094
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)cc1
InChIInChI=1S/C26H22N2O5/c1-15-5-9-19(10-6-15)27-23(29)14-33-26(32)18-8-11-20-21(13-18)25(31)28(24(20)30)22-12-16(2)4-7-17(22)3/h4-13H,14H2,1-3H3,(H,27,29)
InChIKeyPJZSKHBENJLBFV-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-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4857890
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8885865
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590413
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42967215
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42967216
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2634273
[2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 7905146
[2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4802518
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4803648
2-(2,5-dimethylphenyl)-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 40589292
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 1179094) is [2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is PJZSKHBENJLBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-15-5-9-19(10-6-15)27-23(29)14-33-26(32)18-8-11-20-21(13-18)25(31)28(24(20)30)22-12-16(2)4-7-17(22)3/h4-13H,14H2,1-3H3,(H,27,29).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate 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-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 1179094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).