5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

C21H15FN2O4 — CID 3520735

IUPAC5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESCc1cc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccc(F)cc2)no1
InChIInChI=1S/C21H15FN2O4/c1-12-11-16(23-28-12)24-18(13-7-9-15(22)10-8-13)17(20(26)21(24)27)19(25)14-5-3-2-4-6-14/h2-11,18,25H,1H3
InChIKeyNDTBIFOJIFYFCB-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.75
Rot. Bonds3

About 5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (PubChem CID 3520735) has the molecular formula C21H15FN2O4 and a molecular weight of 378.36 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
PubChem CID3520735
Molecular FormulaC21H15FN2O4
Molecular Weight378.36 g/mol
Exact Mass378.10
IUPAC Name5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESCc1cc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccc(F)cc2)no1
InChIInChI=1S/C21H15FN2O4/c1-12-11-16(23-28-12)24-18(13-7-9-15(22)10-8-13)17(20(26)21(24)27)19(25)14-5-3-2-4-6-14/h2-11,18,25H,1H3
InChIKeyNDTBIFOJIFYFCB-UHFFFAOYSA-N
XLogP3.75
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-tert-butyl-3-isoxazolyl)-4-(4-chlorobenzoyl)-5-(3-fluorophenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CID 5346841
4-(4-fluorobenzoyl)-5-(4-fluorophenyl)-3-hydroxy-1-(5-methylisoxazol-3-yl)-1H-pyrrol-2(5H)-one
CID 5389346
(4E)-5-(3-bromophenyl)-4-[(4-fluorophenyl)(hydroxy)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 5389376
US10590075, Example 10
CID 129285361
US10640498, Example 33
CID 130345377
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 126842885
5-(4-chlorophenyl)-4-(4-fluorobenzoyl)-3-hydroxy-1-(5-methyl-3-isoxazolyl)-1,5-dihydro-2H-pyrrol-2-one
CID 5739186
(4E)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(thiophen-2-yl)pyrrolidine-2,3-dione
CID 5389428
(4E)-5-(3-bromophenyl)-4-[hydroxy(4-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 5389438
5-(3-bromophenyl)-4-(4-chlorobenzoyl)-3-hydroxy-1-(5-methyl-3-isoxazolyl)-1,5-dihydro-2H-pyrrol-2-one
CID 5739239
3-hydroxy-4-(4-methoxybenzoyl)-5-(2-methoxyphenyl)-1-(5-methylisoxazol-3-yl)-1H-pyrrol-2(5H)-one
CID 5389386
(4E)-4-[(4-ethoxyphenyl)(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 5389427

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (CID 3520735) is 5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is Cc1cc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccc(F)cc2)no1.
What is the InChIKey of 5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is NDTBIFOJIFYFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O4/c1-12-11-16(23-28-12)24-18(13-7-9-15(22)10-8-13)17(20(26)21(24)27)19(25)14-5-3-2-4-6-14/h2-11,18,25H,1H3.
What are the key properties of 5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 378.36 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3520735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).