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

C27H27N3O6 — CID 91808292

IUPAC2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C27H27N3O6/c1-27(2,3)25(33)22-23(18-7-5-6-8-20(18)35-15-21(31)28-4)30(26(34)24(22)32)17-11-9-16(10-12-17)19-13-14-36-29-19/h5-14,22-23H,15H2,1-4H3,(H,28,31)
InChIKeyMMORPGLUHGAUGV-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.35
Rot. Bonds7

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

2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]-N-methylacetamide (PubChem CID 91808292) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 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]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]-N-methylacetamide
PubChem CID91808292
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C27H27N3O6/c1-27(2,3)25(33)22-23(18-7-5-6-8-20(18)35-15-21(31)28-4)30(26(34)24(22)32)17-11-9-16(10-12-17)19-13-14-36-29-19/h5-14,22-23H,15H2,1-4H3,(H,28,31)
InChIKeyMMORPGLUHGAUGV-UHFFFAOYSA-N
XLogP3.35
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.35
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'}

Analyze 2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-N-methylacetamide?
The IUPAC name of 2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]-N-methylacetamide (CID 91808292) is 2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]-N-methylacetamide.
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]-N-methylacetamide?
The canonical SMILES for 2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]-N-methylacetamide is CNC(=O)COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1.
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]-N-methylacetamide?
The InChIKey is MMORPGLUHGAUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-27(2,3)25(33)22-23(18-7-5-6-8-20(18)35-15-21(31)28-4)30(26(34)24(22)32)17-11-9-16(10-12-17)19-13-14-36-29-19/h5-14,22-23H,15H2,1-4H3,(H,28,31).
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]-N-methylacetamide?
2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]-N-methylacetamide has a molecular weight of 489.53 g/mol, XLogP of 3.35, 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]-N-methylacetamide is sourced from PubChem (CID 91808292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).