(4E,5R)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

C25H23FN2O4 — CID 5434911

IUPAC(4E,5R)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESCc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)no1
InChIInChI=1S/C25H23FN2O4/c1-14-13-19(27-32-14)28-21(15-5-9-17(10-6-15)25(2,3)4)20(23(30)24(28)31)22(29)16-7-11-18(26)12-8-16/h5-13,21,29H,1-4H3/b22-20+/t21-/m1/s1
InChIKeyFFAXGXFFLXBTER-JBCNATCCSA-N
MW434.47 g/mol
LogP5.05
Rot. Bonds3

About (4E,5R)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

(4E,5R)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (PubChem CID 5434911) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is (4E,5R)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
PubChem CID5434911
Molecular FormulaC25H23FN2O4
Molecular Weight434.47 g/mol
Exact Mass434.16
IUPAC Name(4E,5R)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESCc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)no1
InChIInChI=1S/C25H23FN2O4/c1-14-13-19(27-32-14)28-21(15-5-9-17(10-6-15)25(2,3)4)20(23(30)24(28)31)22(29)16-7-11-18(26)12-8-16/h5-13,21,29H,1-4H3/b22-20+/t21-/m1/s1
InChIKeyFFAXGXFFLXBTER-JBCNATCCSA-N
XLogP5.05
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 55.05
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

5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 2950285
5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 4594221
5-(4-ethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3380176
5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3348441
(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98344967
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 41080496
4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 4274844
(4E,5S)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98381227
(5R)-1-(5-tert-butyl-1,2-oxazol-3-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 1496500
4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3510764
(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 98314901
(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98382050

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (CID 5434911) is (4E,5R)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)no1.
What is the InChIKey of (4E,5R)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is FFAXGXFFLXBTER-JBCNATCCSA-N. The full InChI is InChI=1S/C25H23FN2O4/c1-14-13-19(27-32-14)28-21(15-5-9-17(10-6-15)25(2,3)4)20(23(30)24(28)31)22(29)16-7-11-18(26)12-8-16/h5-13,21,29H,1-4H3/b22-20+/t21-/m1/s1.
What are the key properties of (4E,5R)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
(4E,5R)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 434.47 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5434911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).