(4E)-1-(3,5-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C26H21Cl2NO5 — CID 108669168

IUPAC(4E)-1-(3,5-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)cc(Cl)c3)C2c2ccc(O)cc2)cc1C
InChIInChI=1S/C26H21Cl2NO5/c1-3-34-21-9-6-16(10-14(21)2)24(31)22-23(15-4-7-20(30)8-5-15)29(26(33)25(22)32)19-12-17(27)11-18(28)13-19/h4-13,23,30-31H,3H2,1-2H3/b24-22+
InChIKeyLNYWUCLSHNSZBP-ZNTNEXAZSA-N
MW498.36 g/mol
LogP6.03
Rot. Bonds5

About (4E)-1-(3,5-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(3,5-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108669168) has the molecular formula C26H21Cl2NO5 and a molecular weight of 498.36 g/mol. Its IUPAC name is (4E)-1-(3,5-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,5-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108669168
Molecular FormulaC26H21Cl2NO5
Molecular Weight498.36 g/mol
Exact Mass497.08
IUPAC Name(4E)-1-(3,5-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)cc(Cl)c3)C2c2ccc(O)cc2)cc1C
InChIInChI=1S/C26H21Cl2NO5/c1-3-34-21-9-6-16(10-14(21)2)24(31)22-23(15-4-7-20(30)8-5-15)29(26(33)25(22)32)19-12-17(27)11-18(28)13-19/h4-13,23,30-31H,3H2,1-2H3/b24-22+
InChIKeyLNYWUCLSHNSZBP-ZNTNEXAZSA-N
XLogP6.03
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.36
LogP ≤ 56.03
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

(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582263
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108676646
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616749
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669084
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108708260
(4Z)-1-(3,4-dimethylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582287
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668997
(4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108715874
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669085
(4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669153
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582475
(4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674559

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,5-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,5-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108669168) is (4E)-1-(3,5-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,5-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,5-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)cc(Cl)c3)C2c2ccc(O)cc2)cc1C.
What is the InChIKey of (4E)-1-(3,5-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is LNYWUCLSHNSZBP-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H21Cl2NO5/c1-3-34-21-9-6-16(10-14(21)2)24(31)22-23(15-4-7-20(30)8-5-15)29(26(33)25(22)32)19-12-17(27)11-18(28)13-19/h4-13,23,30-31H,3H2,1-2H3/b24-22+.
What are the key properties of (4E)-1-(3,5-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3,5-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 498.36 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,5-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108669168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).