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

C28H26ClNO5 — CID 108577853

IUPAC(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)cc3C)C2c2cccc(OC)c2)ccc1Cl
InChIInChI=1S/C28H26ClNO5/c1-5-35-23-15-19(10-11-21(23)29)26(31)24-25(18-7-6-8-20(14-18)34-4)30(28(33)27(24)32)22-12-9-16(2)13-17(22)3/h6-15,25,31H,5H2,1-4H3/b26-24+
InChIKeyOEQIOSMEUOHOAV-SHHOIMCASA-N
MW491.97 g/mol
LogP5.99
Rot. Bonds6

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

(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108577853) has the molecular formula C28H26ClNO5 and a molecular weight of 491.97 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108577853
Molecular FormulaC28H26ClNO5
Molecular Weight491.97 g/mol
Exact Mass491.15
IUPAC Name(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)cc3C)C2c2cccc(OC)c2)ccc1Cl
InChIInChI=1S/C28H26ClNO5/c1-5-35-23-15-19(10-11-21(23)29)26(31)24-25(18-7-6-8-20(14-18)34-4)30(28(33)27(24)32)22-12-9-16(2)13-17(22)3/h6-15,25,31H,5H2,1-4H3/b26-24+
InChIKeyOEQIOSMEUOHOAV-SHHOIMCASA-N
XLogP5.99
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.97
LogP ≤ 55.99
H-Bond Donors ≤ 51
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-(2,4-dimethylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577860
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 108700077
ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699315
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623258
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577707
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596112
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629547
(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577916
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630066
(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577834
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638429
(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577856

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108577853) is (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)cc3C)C2c2cccc(OC)c2)ccc1Cl.
What is the InChIKey of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is OEQIOSMEUOHOAV-SHHOIMCASA-N. The full InChI is InChI=1S/C28H26ClNO5/c1-5-35-23-15-19(10-11-21(23)29)26(31)24-25(18-7-6-8-20(14-18)34-4)30(28(33)27(24)32)22-12-9-16(2)13-17(22)3/h6-15,25,31H,5H2,1-4H3/b26-24+.
What are the key properties of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 491.97 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108577853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).