(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C25H28ClNO5 — CID 108641096

IUPAC(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(C(C)(C)C)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClNO5/c1-25(2,3)18-14-16(8-11-19(18)32-5)22(28)20-21(15-6-9-17(26)10-7-15)27(12-13-31-4)24(30)23(20)29/h6-11,14,21,28H,12-13H2,1-5H3/b22-20-
InChIKeyHBEFNDRKLIRJAL-XDOYNYLZSA-N
MW457.95 g/mol
LogP4.71
Rot. Bonds6

About (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108641096) has the molecular formula C25H28ClNO5 and a molecular weight of 457.95 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID108641096
Molecular FormulaC25H28ClNO5
Molecular Weight457.95 g/mol
Exact Mass457.17
IUPAC Name(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(C(C)(C)C)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClNO5/c1-25(2,3)18-14-16(8-11-19(18)32-5)22(28)20-21(15-6-9-17(26)10-7-15)27(12-13-31-4)24(30)23(20)29/h6-11,14,21,28H,12-13H2,1-5H3/b22-20-
InChIKeyHBEFNDRKLIRJAL-XDOYNYLZSA-N
XLogP4.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.95
LogP ≤ 54.71
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

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602469
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618330
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108601933
(4E,5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98322225
(4Z)-1-butyl-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)pyrrolidine-2,3-dione
CID 108620741
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621433
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 108637764
(4E,5R)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98366912
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108613549
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6996020
(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108641103
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pentylpyrrolidine-2,3-dione
CID 108643464

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108641096) is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(C(C)(C)C)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is HBEFNDRKLIRJAL-XDOYNYLZSA-N. The full InChI is InChI=1S/C25H28ClNO5/c1-25(2,3)18-14-16(8-11-19(18)32-5)22(28)20-21(15-6-9-17(26)10-7-15)27(12-13-31-4)24(30)23(20)29/h6-11,14,21,28H,12-13H2,1-5H3/b22-20-.
What are the key properties of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 457.95 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108641096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).