(4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C23H24ClNO5 — CID 108641107

IUPAC(4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(C)c2OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClNO5/c1-13-11-14(2)22(30-4)17(12-13)20(26)18-19(15-5-7-16(24)8-6-15)25(9-10-29-3)23(28)21(18)27/h5-8,11-12,19,26H,9-10H2,1-4H3/b20-18+
InChIKeyXUFYGTQOVSSSIS-CZIZESTLSA-N
MW429.90 g/mol
LogP4.03
Rot. Bonds6

About (4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108641107) has the molecular formula C23H24ClNO5 and a molecular weight of 429.90 g/mol. Its IUPAC name is (4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID108641107
Molecular FormulaC23H24ClNO5
Molecular Weight429.90 g/mol
Exact Mass429.13
IUPAC Name(4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(C)c2OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClNO5/c1-13-11-14(2)22(30-4)17(12-13)20(26)18-19(15-5-7-16(24)8-6-15)25(9-10-29-3)23(28)21(18)27/h5-8,11-12,19,26H,9-10H2,1-4H3/b20-18+
InChIKeyXUFYGTQOVSSSIS-CZIZESTLSA-N
XLogP4.03
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.03
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)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108694871
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108649072
(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108585642
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108599812
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108595866
(4E)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108705333
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612819
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595550
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108637828
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4711285
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613133
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108636148

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108641107) is (4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(C)c2OC)C1c1ccc(Cl)cc1.
What is the InChIKey of (4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is XUFYGTQOVSSSIS-CZIZESTLSA-N. The full InChI is InChI=1S/C23H24ClNO5/c1-13-11-14(2)22(30-4)17(12-13)20(26)18-19(15-5-7-16(24)8-6-15)25(9-10-29-3)23(28)21(18)27/h5-8,11-12,19,26H,9-10H2,1-4H3/b20-18+.
What are the key properties of (4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 429.90 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108641107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).