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

C26H26N2O5 — CID 91808236

IUPAC4-(2,2-dimethylpropanoyl)-5-(2-ethoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C26H26N2O5/c1-5-32-20-9-7-6-8-18(20)22-21(24(30)26(2,3)4)23(29)25(31)28(22)17-12-10-16(11-13-17)19-14-15-33-27-19/h6-15,21-22H,5H2,1-4H3
InChIKeyFGVLJAQVFYZUDP-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.63
Rot. Bonds6

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

4-(2,2-dimethylpropanoyl)-5-(2-ethoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808236) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-5-(2-ethoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-5-(2-ethoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID91808236
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name4-(2,2-dimethylpropanoyl)-5-(2-ethoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C26H26N2O5/c1-5-32-20-9-7-6-8-18(20)22-21(24(30)26(2,3)4)23(29)25(31)28(22)17-12-10-16(11-13-17)19-14-15-33-27-19/h6-15,21-22H,5H2,1-4H3
InChIKeyFGVLJAQVFYZUDP-UHFFFAOYSA-N
XLogP4.63
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.63
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-ethoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-5-(2-ethoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (CID 91808236) is 4-(2,2-dimethylpropanoyl)-5-(2-ethoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-5-(2-ethoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-5-(2-ethoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is CCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-5-(2-ethoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is FGVLJAQVFYZUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-5-32-20-9-7-6-8-18(20)22-21(24(30)26(2,3)4)23(29)25(31)28(22)17-12-10-16(11-13-17)19-14-15-33-27-19/h6-15,21-22H,5H2,1-4H3.
What are the key properties of 4-(2,2-dimethylpropanoyl)-5-(2-ethoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
4-(2,2-dimethylpropanoyl)-5-(2-ethoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 446.50 g/mol, XLogP of 4.63, 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-ethoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).