(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C21H15ClF3NO3 — CID 52937616

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15ClF3NO3/c1-2-11-26-17(12-3-7-14(8-4-12)21(23,24)25)16(19(28)20(26)29)18(27)13-5-9-15(22)10-6-13/h2-10,17,27H,1,11H2/b18-16+
InChIKeyBNFUMJGYJRGWNU-FBMGVBCBSA-N
MW421.80 g/mol
LogP4.97
Rot. Bonds4

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 52937616) has the molecular formula C21H15ClF3NO3 and a molecular weight of 421.80 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
PubChem CID52937616
Molecular FormulaC21H15ClF3NO3
Molecular Weight421.80 g/mol
Exact Mass421.07
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15ClF3NO3/c1-2-11-26-17(12-3-7-14(8-4-12)21(23,24)25)16(19(28)20(26)29)18(27)13-5-9-15(22)10-6-13/h2-10,17,27H,1,11H2/b18-16+
InChIKeyBNFUMJGYJRGWNU-FBMGVBCBSA-N
XLogP4.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.80
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 52937616) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is BNFUMJGYJRGWNU-FBMGVBCBSA-N. The full InChI is InChI=1S/C21H15ClF3NO3/c1-2-11-26-17(12-3-7-14(8-4-12)21(23,24)25)16(19(28)20(26)29)18(27)13-5-9-15(22)10-6-13/h2-10,17,27H,1,11H2/b18-16+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 421.80 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 52937616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).