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

C25H17ClF3NO4 — CID 108713156

IUPAC(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H17ClF3NO4/c1-14-3-2-4-16(13-14)21-20(22(31)15-5-7-17(26)8-6-15)23(32)24(33)30(21)18-9-11-19(12-10-18)34-25(27,28)29/h2-13,21,31H,1H3/b22-20-
InChIKeyFKRCPPXNYRORFV-XDOYNYLZSA-N
MW487.86 g/mol
LogP6.17
Rot. Bonds4

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

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108713156) has the molecular formula C25H17ClF3NO4 and a molecular weight of 487.86 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID108713156
Molecular FormulaC25H17ClF3NO4
Molecular Weight487.86 g/mol
Exact Mass487.08
IUPAC Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H17ClF3NO4/c1-14-3-2-4-16(13-14)21-20(22(31)15-5-7-17(26)8-6-15)23(32)24(33)30(21)18-9-11-19(12-10-18)34-25(27,28)29/h2-13,21,31H,1H3/b22-20-
InChIKeyFKRCPPXNYRORFV-XDOYNYLZSA-N
XLogP6.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.86
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713153
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713169
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584239
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108670537
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108714374
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713063
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698731
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713128
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713050
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698740
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108714365
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618625

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 108713156) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is FKRCPPXNYRORFV-XDOYNYLZSA-N. The full InChI is InChI=1S/C25H17ClF3NO4/c1-14-3-2-4-16(13-14)21-20(22(31)15-5-7-17(26)8-6-15)23(32)24(33)30(21)18-9-11-19(12-10-18)34-25(27,28)29/h2-13,21,31H,1H3/b22-20-.
What are the key properties of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 487.86 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108713156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).