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

C32H36N2O4 — CID 108589410

IUPAC(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-butylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)c(C(C)(C)C)c3)C2c2ccccn2)cc1
InChIInChI=1S/C32H36N2O4/c1-6-8-11-21-13-16-23(17-14-21)34-28(25-12-9-10-19-33-25)27(30(36)31(34)37)29(35)22-15-18-26(38-7-2)24(20-22)32(3,4)5/h9-10,12-20,28,35H,6-8,11H2,1-5H3/b29-27-
InChIKeyMGWHLJKTTKZCDG-OHYPFYFLSA-N
MW512.65 g/mol
LogP6.75
Rot. Bonds8

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

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-butylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108589410) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-butylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-butylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108589410
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Name(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-butylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)c(C(C)(C)C)c3)C2c2ccccn2)cc1
InChIInChI=1S/C32H36N2O4/c1-6-8-11-21-13-16-23(17-14-21)34-28(25-12-9-10-19-33-25)27(30(36)31(34)37)29(35)22-15-18-26(38-7-2)24(20-22)32(3,4)5/h9-10,12-20,28,35H,6-8,11H2,1-5H3/b29-27-
InChIKeyMGWHLJKTTKZCDG-OHYPFYFLSA-N
XLogP6.75
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.75
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)-1-(4-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589413
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589062
(4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589479
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108588810
(4Z)-1-(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589152
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626210
(4Z)-1-(4-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589446
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629183
(4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589447
(4E)-1-(4-tert-butylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589172
(4Z)-1-(4-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589480
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108672061

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-butylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-butylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108589410) is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-butylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-butylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-butylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is CCCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)c(C(C)(C)C)c3)C2c2ccccn2)cc1.
What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-butylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is MGWHLJKTTKZCDG-OHYPFYFLSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-6-8-11-21-13-16-23(17-14-21)34-28(25-12-9-10-19-33-25)27(30(36)31(34)37)29(35)22-15-18-26(38-7-2)24(20-22)32(3,4)5/h9-10,12-20,28,35H,6-8,11H2,1-5H3/b29-27-.
What are the key properties of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-butylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-butylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 512.65 g/mol, XLogP of 6.75, 8 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-ethoxyphenyl)-hydroxymethylidene]-1-(4-butylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108589410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).