(4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C24H17ClFNO5 — CID 108582714

IUPAC(4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(Cl)c2)C1c1ccc(O)cc1
InChIInChI=1S/C24H17ClFNO5/c1-32-19-10-7-15(26)12-18(19)22(29)20-21(13-5-8-17(28)9-6-13)27(24(31)23(20)30)16-4-2-3-14(25)11-16/h2-12,21,28-29H,1H3/b22-20+
InChIKeyHMMIKWOHOCSZAS-LSDHQDQOSA-N
MW453.85 g/mol
LogP4.82
Rot. Bonds4

About (4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108582714) has the molecular formula C24H17ClFNO5 and a molecular weight of 453.85 g/mol. Its IUPAC name is (4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108582714
Molecular FormulaC24H17ClFNO5
Molecular Weight453.85 g/mol
Exact Mass453.08
IUPAC Name(4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(Cl)c2)C1c1ccc(O)cc1
InChIInChI=1S/C24H17ClFNO5/c1-32-19-10-7-15(26)12-18(19)22(29)20-21(13-5-8-17(28)9-6-13)27(24(31)23(20)30)16-4-2-3-14(25)11-16/h2-12,21,28-29H,1H3/b22-20+
InChIKeyHMMIKWOHOCSZAS-LSDHQDQOSA-N
XLogP4.82
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584539
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583065
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639005
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108707905
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668928
(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596858
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578585
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582662
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616767
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638068
4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108583062
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582023

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108582714) is (4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(Cl)c2)C1c1ccc(O)cc1.
What is the InChIKey of (4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is HMMIKWOHOCSZAS-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H17ClFNO5/c1-32-19-10-7-15(26)12-18(19)22(29)20-21(13-5-8-17(28)9-6-13)27(24(31)23(20)30)16-4-2-3-14(25)11-16/h2-12,21,28-29H,1H3/b22-20+.
What are the key properties of (4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 453.85 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108582714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).