(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

C25H18ClF2NO4 — CID 108584139

IUPAC(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2cccc(C)c2)cc1Cl
InChIInChI=1S/C25H18ClF2NO4/c1-13-4-3-5-14(10-13)22-21(23(30)15-6-9-20(33-2)17(26)11-15)24(31)25(32)29(22)16-7-8-18(27)19(28)12-16/h3-12,22,30H,1-2H3/b23-21+
InChIKeyUMSPQTQFHZPPNS-XTQSDGFTSA-N
MW469.87 g/mol
LogP5.56
Rot. Bonds4

About (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108584139) has the molecular formula C25H18ClF2NO4 and a molecular weight of 469.87 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108584139
Molecular FormulaC25H18ClF2NO4
Molecular Weight469.87 g/mol
Exact Mass469.09
IUPAC Name(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2cccc(C)c2)cc1Cl
InChIInChI=1S/C25H18ClF2NO4/c1-13-4-3-5-14(10-13)22-21(23(30)15-6-9-20(33-2)17(26)11-15)24(31)25(32)29(22)16-7-8-18(27)19(28)12-16/h3-12,22,30H,1-2H3/b23-21+
InChIKeyUMSPQTQFHZPPNS-XTQSDGFTSA-N
XLogP5.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.87
LogP ≤ 55.56
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-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584117
(4E)-1-(3,4-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584169
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618586
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108670037
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711894
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604834
methyl 2-[4-[(3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108670090
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714622
(4E)-1-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682344
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669991
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598391
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604800

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108584139) is (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2cccc(C)c2)cc1Cl.
What is the InChIKey of (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is UMSPQTQFHZPPNS-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H18ClF2NO4/c1-13-4-3-5-14(10-13)22-21(23(30)15-6-9-20(33-2)17(26)11-15)24(31)25(32)29(22)16-7-8-18(27)19(28)12-16/h3-12,22,30H,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 469.87 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108584139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).