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

C25H23FN2O5 — CID 91808206

IUPAC4-(2,2-dimethylpropanoyl)-5-(4-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1cc(F)ccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C25H23FN2O5/c1-25(2,3)23(30)20-21(17-10-7-15(26)13-19(17)32-4)28(24(31)22(20)29)16-8-5-14(6-9-16)18-11-12-33-27-18/h5-13,20-21H,1-4H3
InChIKeyBOLKBVPKOJPKHD-UHFFFAOYSA-N
MW450.47 g/mol
LogP4.38
Rot. Bonds5

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

4-(2,2-dimethylpropanoyl)-5-(4-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808206) has the molecular formula C25H23FN2O5 and a molecular weight of 450.47 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-5-(4-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-5-(4-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID91808206
Molecular FormulaC25H23FN2O5
Molecular Weight450.47 g/mol
Exact Mass450.16
IUPAC Name4-(2,2-dimethylpropanoyl)-5-(4-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1cc(F)ccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C25H23FN2O5/c1-25(2,3)23(30)20-21(17-10-7-15(26)13-19(17)32-4)28(24(31)22(20)29)16-8-5-14(6-9-16)18-11-12-33-27-18/h5-13,20-21H,1-4H3
InChIKeyBOLKBVPKOJPKHD-UHFFFAOYSA-N
XLogP4.38
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.38
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-(4-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-5-(4-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (CID 91808206) is 4-(2,2-dimethylpropanoyl)-5-(4-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-5-(4-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-5-(4-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is COc1cc(F)ccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-5-(4-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is BOLKBVPKOJPKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O5/c1-25(2,3)23(30)20-21(17-10-7-15(26)13-19(17)32-4)28(24(31)22(20)29)16-8-5-14(6-9-16)18-11-12-33-27-18/h5-13,20-21H,1-4H3.
What are the key properties of 4-(2,2-dimethylpropanoyl)-5-(4-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
4-(2,2-dimethylpropanoyl)-5-(4-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 450.47 g/mol, XLogP of 4.38, 5 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-(4-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).