[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C24H21N3O6 — CID 2686613

IUPAC[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)cc2C1=O
InChIInChI=1S/C24H21N3O6/c1-5-8-26-22(29)17-7-6-16(11-19(17)23(26)30)24(31)32-12-20(28)18-9-13(2)27(15(18)4)21-10-14(3)33-25-21/h5-7,9-11H,1,8,12H2,2-4H3
InChIKeyYXZNGYMWDHSVSP-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.21
Rot. Bonds7

About [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 2686613) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID2686613
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Name[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)cc2C1=O
InChIInChI=1S/C24H21N3O6/c1-5-8-26-22(29)17-7-6-16(11-19(17)23(26)30)24(31)32-12-20(28)18-9-13(2)27(15(18)4)21-10-14(3)33-25-21/h5-7,9-11H,1,8,12H2,2-4H3
InChIKeyYXZNGYMWDHSVSP-UHFFFAOYSA-N
XLogP3.21
TPSA111.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686597
[2-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2503637
[2-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-fluorobenzoate
CID 2513082
[2-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2,6-difluorobenzoate
CID 2515705
[2-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2,4-difluorobenzoate
CID 2555175
[2-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 4-fluorobenzoate
CID 2628013
[2-[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 3878346
[2-[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 4266325
[2-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7506072
[2-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluorobenzoate
CID 7758808
[2-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838950
[2-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386908

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 2686613) is [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)cc2C1=O.
What is the InChIKey of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is YXZNGYMWDHSVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6/c1-5-8-26-22(29)17-7-6-16(11-19(17)23(26)30)24(31)32-12-20(28)18-9-13(2)27(15(18)4)21-10-14(3)33-25-21/h5-7,9-11H,1,8,12H2,2-4H3.
What are the key properties of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 447.45 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 2686613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).