(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C27H33NO6 — CID 108585648

IUPAC(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)cc2OC)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H33NO6/c1-27(2,3)18-10-8-17(9-11-18)23-22(25(30)26(31)28(23)14-7-15-32-4)24(29)20-13-12-19(33-5)16-21(20)34-6/h8-13,16,23,29H,7,14-15H2,1-6H3/b24-22-
InChIKeyBQVIUAHZIYVOOQ-GYHWCHFESA-N
MW467.56 g/mol
LogP4.46
Rot. Bonds8

About (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 108585648) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID108585648
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Name(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)cc2OC)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H33NO6/c1-27(2,3)18-10-8-17(9-11-18)23-22(25(30)26(31)28(23)14-7-15-32-4)24(29)20-13-12-19(33-5)16-21(20)34-6/h8-13,16,23,29H,7,14-15H2,1-6H3/b24-22-
InChIKeyBQVIUAHZIYVOOQ-GYHWCHFESA-N
XLogP4.46
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108703002
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612541
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108620665
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 3147683
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 41043325
(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108585642
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634637
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612591
5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 2917725
(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 41073458
(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 27882748
(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-phenylpyrrolidine-2,3-dione
CID 98357411

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 108585648) is (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)cc2OC)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is BQVIUAHZIYVOOQ-GYHWCHFESA-N. The full InChI is InChI=1S/C27H33NO6/c1-27(2,3)18-10-8-17(9-11-18)23-22(25(30)26(31)28(23)14-7-15-32-4)24(29)20-13-12-19(33-5)16-21(20)34-6/h8-13,16,23,29H,7,14-15H2,1-6H3/b24-22-.
What are the key properties of (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 467.56 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108585648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).