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

C25H16Cl2F3NO4 — CID 108699430

IUPAC(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3ccc(Cl)c(Cl)c3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H16Cl2F3NO4/c1-35-17-7-2-4-13(10-17)21-20(22(32)14-8-9-18(26)19(27)11-14)23(33)24(34)31(21)16-6-3-5-15(12-16)25(28,29)30/h2-12,21,32H,1H3/b22-20+
InChIKeyIGRVSEPHAOFTDM-LSDHQDQOSA-N
MW522.31 g/mol
LogP6.65
Rot. Bonds4

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

(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108699430) has the molecular formula C25H16Cl2F3NO4 and a molecular weight of 522.31 g/mol. Its IUPAC name is (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
PubChem CID108699430
Molecular FormulaC25H16Cl2F3NO4
Molecular Weight522.31 g/mol
Exact Mass521.04
IUPAC Name(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3ccc(Cl)c(Cl)c3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H16Cl2F3NO4/c1-35-17-7-2-4-13(10-17)21-20(22(32)14-8-9-18(26)19(27)11-14)23(33)24(34)31(21)16-6-3-5-15(12-16)25(28,29)30/h2-12,21,32H,1H3/b22-20+
InChIKeyIGRVSEPHAOFTDM-LSDHQDQOSA-N
XLogP6.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.31
LogP ≤ 56.65
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

(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 41042862
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108699433
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108670350
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 3321851
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680693
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108613227
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108669481
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577707
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698821
(4Z)-1-(4-tert-butylphenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666249
4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 3734576
[3-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687972

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 108699430) is (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3ccc(Cl)c(Cl)c3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is IGRVSEPHAOFTDM-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H16Cl2F3NO4/c1-35-17-7-2-4-13(10-17)21-20(22(32)14-8-9-18(26)19(27)11-14)23(33)24(34)31(21)16-6-3-5-15(12-16)25(28,29)30/h2-12,21,32H,1H3/b22-20+.
What are the key properties of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 522.31 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108699430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).