2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide

C26H25N3O6 — CID 91808290

IUPAC2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
SMILESCC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1OCC(N)=O
InChIInChI=1S/C26H25N3O6/c1-26(2,3)24(32)21-22(17-6-4-5-7-19(17)34-14-20(27)30)29(25(33)23(21)31)16-10-8-15(9-11-16)18-12-13-35-28-18/h4-13,21-22H,14H2,1-3H3,(H2,27,30)
InChIKeyANJIYUHEOKKGMR-UHFFFAOYSA-N
MW475.50 g/mol
LogP3.09
Rot. Bonds7

About 2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide

2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide (PubChem CID 91808290) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
PubChem CID91808290
Molecular FormulaC26H25N3O6
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Name2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
SMILESCC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1OCC(N)=O
InChIInChI=1S/C26H25N3O6/c1-26(2,3)24(32)21-22(17-6-4-5-7-19(17)34-14-20(27)30)29(25(33)23(21)31)16-10-8-15(9-11-16)18-12-13-35-28-18/h4-13,21-22H,14H2,1-3H3,(H2,27,30)
InChIKeyANJIYUHEOKKGMR-UHFFFAOYSA-N
XLogP3.09
TPSA132.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide?
The IUPAC name of 2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide (CID 91808290) is 2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide?
The canonical SMILES for 2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide is CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1OCC(N)=O.
What is the InChIKey of 2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide?
The InChIKey is ANJIYUHEOKKGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6/c1-26(2,3)24(32)21-22(17-6-4-5-7-19(17)34-14-20(27)30)29(25(33)23(21)31)16-10-8-15(9-11-16)18-12-13-35-28-18/h4-13,21-22H,14H2,1-3H3,(H2,27,30).
What are the key properties of 2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide?
2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide has a molecular weight of 475.50 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 91808290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).