[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C28H25NO5 — CID 5124484

IUPAC[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCc1ccc(C(=O)C(C)OC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)cc1
InChIInChI=1S/C28H25NO5/c1-5-19-8-10-20(11-9-19)25(30)18(4)34-28(33)21-12-13-22-23(15-21)27(32)29(26(22)31)24-14-16(2)6-7-17(24)3/h6-15,18H,5H2,1-4H3
InChIKeyBKLSJJZPOUMRHR-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.09
Rot. Bonds6

About [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 5124484) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID5124484
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCc1ccc(C(=O)C(C)OC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)cc1
InChIInChI=1S/C28H25NO5/c1-5-19-8-10-20(11-9-19)25(30)18(4)34-28(33)21-12-13-22-23(15-21)27(32)29(26(22)31)24-14-16(2)6-7-17(24)3/h6-15,18H,5H2,1-4H3
InChIKeyBKLSJJZPOUMRHR-UHFFFAOYSA-N
XLogP5.09
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4051271
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55419760
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 27362381
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2283483
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 4637727
methane;[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 159791787
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2898820
[1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate
CID 5062804
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 47011584
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 29459891
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4055441

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 5124484) is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is CCc1ccc(C(=O)C(C)OC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)cc1.
What is the InChIKey of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is BKLSJJZPOUMRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO5/c1-5-19-8-10-20(11-9-19)25(30)18(4)34-28(33)21-12-13-22-23(15-21)27(32)29(26(22)31)24-14-16(2)6-7-17(24)3/h6-15,18H,5H2,1-4H3.
What are the key properties of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 5124484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).