(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C23H23Cl2NO7 — CID 108580132

IUPAC(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)c(Cl)c2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H23Cl2NO7/c1-30-8-7-26-19(12-5-6-16(31-2)17(11-12)32-3)18(21(28)23(26)29)20(27)13-9-14(24)22(33-4)15(25)10-13/h5-6,9-11,19,27H,7-8H2,1-4H3/b20-18+
InChIKeyQNHXORGSZUNJGE-CZIZESTLSA-N
MW496.34 g/mol
LogP4.09
Rot. Bonds8

About (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108580132) has the molecular formula C23H23Cl2NO7 and a molecular weight of 496.34 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID108580132
Molecular FormulaC23H23Cl2NO7
Molecular Weight496.34 g/mol
Exact Mass495.09
IUPAC Name(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)c(Cl)c2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H23Cl2NO7/c1-30-8-7-26-19(12-5-6-16(31-2)17(11-12)32-3)18(21(28)23(26)29)20(27)13-9-14(24)22(33-4)15(25)10-13/h5-6,9-11,19,27H,7-8H2,1-4H3/b20-18+
InChIKeyQNHXORGSZUNJGE-CZIZESTLSA-N
XLogP4.09
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.34
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108693337
(4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98378023
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7182946
(4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580142
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108611403
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580712
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 108637764
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108704908
(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602501
(4E)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580109
(4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108585651
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108615270

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108580132) is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)c(Cl)c2)C1c1ccc(OC)c(OC)c1.
What is the InChIKey of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is QNHXORGSZUNJGE-CZIZESTLSA-N. The full InChI is InChI=1S/C23H23Cl2NO7/c1-30-8-7-26-19(12-5-6-16(31-2)17(11-12)32-3)18(21(28)23(26)29)20(27)13-9-14(24)22(33-4)15(25)10-13/h5-6,9-11,19,27H,7-8H2,1-4H3/b20-18+.
What are the key properties of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 496.34 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108580132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).