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

C24H17Cl2NO5 — CID 108582662

IUPAC(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3)C2c2ccc(O)cc2)cc1Cl
InChIInChI=1S/C24H17Cl2NO5/c1-32-19-10-7-14(11-18(19)26)22(29)20-21(13-5-8-17(28)9-6-13)27(24(31)23(20)30)16-4-2-3-15(25)12-16/h2-12,21,28-29H,1H3/b22-20+
InChIKeyLJURGCRBEIQQMV-LSDHQDQOSA-N
MW470.31 g/mol
LogP5.33
Rot. Bonds4

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

(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108582662) has the molecular formula C24H17Cl2NO5 and a molecular weight of 470.31 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108582662
Molecular FormulaC24H17Cl2NO5
Molecular Weight470.31 g/mol
Exact Mass469.05
IUPAC Name(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3)C2c2ccc(O)cc2)cc1Cl
InChIInChI=1S/C24H17Cl2NO5/c1-32-19-10-7-14(11-18(19)26)22(29)20-21(13-5-8-17(28)9-6-13)27(24(31)23(20)30)16-4-2-3-15(25)12-16/h2-12,21,28-29H,1H3/b22-20+
InChIKeyLJURGCRBEIQQMV-LSDHQDQOSA-N
XLogP5.33
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.31
LogP ≤ 55.33
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-chloro-4-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668954
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668970
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679128
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108602908
(4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670698
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605122
(4Z)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108688768
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668928
(5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1122815
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668935
(4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582714
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668966

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108582662) is (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3)C2c2ccc(O)cc2)cc1Cl.
What is the InChIKey of (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is LJURGCRBEIQQMV-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H17Cl2NO5/c1-32-19-10-7-14(11-18(19)26)22(29)20-21(13-5-8-17(28)9-6-13)27(24(31)23(20)30)16-4-2-3-15(25)12-16/h2-12,21,28-29H,1H3/b22-20+.
What are the key properties of (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 470.31 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108582662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).