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

C21H14BrFN2O4 — CID 5389376

IUPAC(4E)-5-(3-bromophenyl)-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)C2c2cccc(Br)c2)no1
InChIInChI=1S/C21H14BrFN2O4/c1-11-9-16(24-29-11)25-18(13-3-2-4-14(22)10-13)17(20(27)21(25)28)19(26)12-5-7-15(23)8-6-12/h2-10,18,26H,1H3/b19-17+
InChIKeyGYNDHPGPYNWCCD-HTXNQAPBSA-N
MW457.26 g/mol
LogP4.51
Rot. Bonds3

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

(4E)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (PubChem CID 5389376) has the molecular formula C21H14BrFN2O4 and a molecular weight of 457.26 g/mol. Its IUPAC name is (4E)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
PubChem CID5389376
Molecular FormulaC21H14BrFN2O4
Molecular Weight457.26 g/mol
Exact Mass456.01
IUPAC Name(4E)-5-(3-bromophenyl)-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)C2c2cccc(Br)c2)no1
InChIInChI=1S/C21H14BrFN2O4/c1-11-9-16(24-29-11)25-18(13-3-2-4-14(22)10-13)17(20(27)21(25)28)19(26)12-5-7-15(23)8-6-12/h2-10,18,26H,1H3/b19-17+
InChIKeyGYNDHPGPYNWCCD-HTXNQAPBSA-N
XLogP4.51
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.26
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (CID 5389376) is (4E)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-bromophenyl)-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)C2c2cccc(Br)c2)no1.
What is the InChIKey of (4E)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is GYNDHPGPYNWCCD-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H14BrFN2O4/c1-11-9-16(24-29-11)25-18(13-3-2-4-14(22)10-13)17(20(27)21(25)28)19(26)12-5-7-15(23)8-6-12/h2-10,18,26H,1H3/b19-17+.
What are the key properties of (4E)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
(4E)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 457.26 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5389376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).