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

C31H34N2O4 — CID 108589062

IUPAC(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2ccccn2)cc1C(C)(C)C
InChIInChI=1S/C31H34N2O4/c1-7-37-25-16-13-21(18-23(25)31(4,5)6)28(34)26-27(24-10-8-9-17-32-24)33(30(36)29(26)35)22-14-11-20(12-15-22)19(2)3/h8-19,27,34H,7H2,1-6H3/b28-26-
InChIKeyLINPEZPXRKQBGG-SGEDCAFJSA-N
MW498.62 g/mol
LogP6.53
Rot. Bonds6

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

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108589062) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108589062
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2ccccn2)cc1C(C)(C)C
InChIInChI=1S/C31H34N2O4/c1-7-37-25-16-13-21(18-23(25)31(4,5)6)28(34)26-27(24-10-8-9-17-32-24)33(30(36)29(26)35)22-14-11-20(12-15-22)19(2)3/h8-19,27,34H,7H2,1-6H3/b28-26-
InChIKeyLINPEZPXRKQBGG-SGEDCAFJSA-N
XLogP6.53
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.53
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-ethoxyphenyl)-hydroxymethylidene]-1-(4-butylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589410
(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-ethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589109
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589093
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108672061
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108588810
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626210
propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672322
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723081
(4Z)-1-(4-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589413
propyl 4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672583
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679532

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108589062) is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2ccccn2)cc1C(C)(C)C.
What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is LINPEZPXRKQBGG-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-7-37-25-16-13-21(18-23(25)31(4,5)6)28(34)26-27(24-10-8-9-17-32-24)33(30(36)29(26)35)22-14-11-20(12-15-22)19(2)3/h8-19,27,34H,7H2,1-6H3/b28-26-.
What are the key properties of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 498.62 g/mol, XLogP of 6.53, 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-ethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108589062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).