4-(2,2-dimethylpropanoyl)-5-[2-(methoxymethyl)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione

C27H28N2O5 — CID 91808230

IUPAC4-(2,2-dimethylpropanoyl)-5-[2-(methoxymethyl)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOCc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)no2)cc1
InChIInChI=1S/C27H28N2O5/c1-16-14-21(34-28-16)17-10-12-19(13-11-17)29-23(20-9-7-6-8-18(20)15-33-5)22(24(30)26(29)32)25(31)27(2,3)4/h6-14,22-23H,15H2,1-5H3
InChIKeyZXHVYLALSHYKMP-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.68
Rot. Bonds6

About 4-(2,2-dimethylpropanoyl)-5-[2-(methoxymethyl)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione

4-(2,2-dimethylpropanoyl)-5-[2-(methoxymethyl)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808230) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-5-[2-(methoxymethyl)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-5-[2-(methoxymethyl)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID91808230
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name4-(2,2-dimethylpropanoyl)-5-[2-(methoxymethyl)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOCc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)no2)cc1
InChIInChI=1S/C27H28N2O5/c1-16-14-21(34-28-16)17-10-12-19(13-11-17)29-23(20-9-7-6-8-18(20)15-33-5)22(24(30)26(29)32)25(31)27(2,3)4/h6-14,22-23H,15H2,1-5H3
InChIKeyZXHVYLALSHYKMP-UHFFFAOYSA-N
XLogP4.68
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-(2,2-dimethylpropanoyl)-5-[2-(methoxymethyl)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-5-[2-(methoxymethyl)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione (CID 91808230) is 4-(2,2-dimethylpropanoyl)-5-[2-(methoxymethyl)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-5-[2-(methoxymethyl)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-5-[2-(methoxymethyl)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione is COCc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)no2)cc1.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-5-[2-(methoxymethyl)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is ZXHVYLALSHYKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-16-14-21(34-28-16)17-10-12-19(13-11-17)29-23(20-9-7-6-8-18(20)15-33-5)22(24(30)26(29)32)25(31)27(2,3)4/h6-14,22-23H,15H2,1-5H3.
What are the key properties of 4-(2,2-dimethylpropanoyl)-5-[2-(methoxymethyl)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione?
4-(2,2-dimethylpropanoyl)-5-[2-(methoxymethyl)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 460.53 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-5-[2-(methoxymethyl)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).