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

C22H15F3N2O5 — CID 91808205

IUPAC5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1C(C(=O)C(F)(F)F)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C22H15F3N2O5/c1-31-16-5-3-2-4-14(16)18-17(20(29)22(23,24)25)19(28)21(30)27(18)13-8-6-12(7-9-13)15-10-11-32-26-15/h2-11,17-18H,1H3
InChIKeyXYWTWQRTNSXXMQ-UHFFFAOYSA-N
MW444.37 g/mol
LogP3.75
Rot. Bonds5

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

5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrrolidine-2,3-dione (PubChem CID 91808205) has the molecular formula C22H15F3N2O5 and a molecular weight of 444.37 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrrolidine-2,3-dione
PubChem CID91808205
Molecular FormulaC22H15F3N2O5
Molecular Weight444.37 g/mol
Exact Mass444.09
IUPAC Name5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1C(C(=O)C(F)(F)F)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C22H15F3N2O5/c1-31-16-5-3-2-4-14(16)18-17(20(29)22(23,24)25)19(28)21(30)27(18)13-8-6-12(7-9-13)15-10-11-32-26-15/h2-11,17-18H,1H3
InChIKeyXYWTWQRTNSXXMQ-UHFFFAOYSA-N
XLogP3.75
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.75
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 5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrrolidine-2,3-dione (CID 91808205) is 5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrrolidine-2,3-dione is COc1ccccc1C1C(C(=O)C(F)(F)F)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of 5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrrolidine-2,3-dione?
The InChIKey is XYWTWQRTNSXXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O5/c1-31-16-5-3-2-4-14(16)18-17(20(29)22(23,24)25)19(28)21(30)27(18)13-8-6-12(7-9-13)15-10-11-32-26-15/h2-11,17-18H,1H3.
What are the key properties of 5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrrolidine-2,3-dione?
5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrrolidine-2,3-dione has a molecular weight of 444.37 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91808205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).