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

C25H17ClF3NO3 — CID 108670537

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H17ClF3NO3/c1-14-3-2-4-16(13-14)21-20(22(31)15-5-9-18(26)10-6-15)23(32)24(33)30(21)19-11-7-17(8-12-19)25(27,28)29/h2-13,21,31H,1H3/b22-20+
InChIKeyVEDAUIMVBVOQAD-LSDHQDQOSA-N
MW471.86 g/mol
LogP6.29
Rot. Bonds3

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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108670537) has the molecular formula C25H17ClF3NO3 and a molecular weight of 471.86 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
PubChem CID108670537
Molecular FormulaC25H17ClF3NO3
Molecular Weight471.86 g/mol
Exact Mass471.08
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H17ClF3NO3/c1-14-3-2-4-16(13-14)21-20(22(31)15-5-9-18(26)10-6-15)23(32)24(33)30(21)19-11-7-17(8-12-19)25(27,28)29/h2-13,21,31H,1H3/b22-20+
InChIKeyVEDAUIMVBVOQAD-LSDHQDQOSA-N
XLogP6.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.86
LogP ≤ 56.29
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713156
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584239
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108714374
4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 3734576
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108670561
(4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 6008757
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713153
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618625
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108682254
(4Z)-1-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605075
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682340
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 40995388

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 108670537) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is VEDAUIMVBVOQAD-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H17ClF3NO3/c1-14-3-2-4-16(13-14)21-20(22(31)15-5-9-18(26)10-6-15)23(32)24(33)30(21)19-11-7-17(8-12-19)25(27,28)29/h2-13,21,31H,1H3/b22-20+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 471.86 g/mol, XLogP of 6.29, 3 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]-5-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108670537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).