(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione

C26H33N3O4 — CID 108634761

IUPAC(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccncc2)cc1C(C)(C)C
InChIInChI=1S/C26H33N3O4/c1-7-33-20-9-8-18(16-19(20)26(2,3)4)23(30)21-22(17-10-12-27-13-11-17)29(15-14-28(5)6)25(32)24(21)31/h8-13,16,22,30H,7,14-15H2,1-6H3/b23-21-
InChIKeyGEHXAGMTGYHNOT-LNVKXUELSA-N
MW451.57 g/mol
LogP3.76
Rot. Bonds7

About (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108634761) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108634761
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccncc2)cc1C(C)(C)C
InChIInChI=1S/C26H33N3O4/c1-7-33-20-9-8-18(16-19(20)26(2,3)4)23(30)21-22(17-10-12-27-13-11-17)29(15-14-28(5)6)25(32)24(21)31/h8-13,16,22,30H,7,14-15H2,1-6H3/b23-21-
InChIKeyGEHXAGMTGYHNOT-LNVKXUELSA-N
XLogP3.76
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631255
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1289020
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108611808
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108703058
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702617
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 108691113
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635315
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108596610
(5R)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1082088
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108642930
(4Z)-1-butyl-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640433
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 2936226

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108634761) is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccncc2)cc1C(C)(C)C.
What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is GEHXAGMTGYHNOT-LNVKXUELSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-7-33-20-9-8-18(16-19(20)26(2,3)4)23(30)21-22(17-10-12-27-13-11-17)29(15-14-28(5)6)25(32)24(21)31/h8-13,16,22,30H,7,14-15H2,1-6H3/b23-21-.
What are the key properties of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 451.57 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108634761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).