(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C27H26N2O4 — CID 108626474

IUPAC(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)cc3)C2c2ccccn2)cc1C
InChIInChI=1S/C27H26N2O4/c1-4-15-33-22-13-10-19(16-18(22)3)25(30)23-24(21-7-5-6-14-28-21)29(27(32)26(23)31)20-11-8-17(2)9-12-20/h5-14,16,24,30H,4,15H2,1-3H3/b25-23-
InChIKeyZAXCUCBPJDEDGO-BZZOAKBMSA-N
MW442.52 g/mol
LogP5.11
Rot. Bonds6

About (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108626474) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108626474
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)cc3)C2c2ccccn2)cc1C
InChIInChI=1S/C27H26N2O4/c1-4-15-33-22-13-10-19(16-18(22)3)25(30)23-24(21-7-5-6-14-28-21)29(27(32)26(23)31)20-11-8-17(2)9-12-20/h5-14,16,24,30H,4,15H2,1-3H3/b25-23-
InChIKeyZAXCUCBPJDEDGO-BZZOAKBMSA-N
XLogP5.11
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.11
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-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626210
propyl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672644
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108645017
(4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589479
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108642524
(4Z)-1-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678557
propyl 3-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672558
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616749
(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108588955
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108614315
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590000
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108612269

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108626474) is (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)cc3)C2c2ccccn2)cc1C.
What is the InChIKey of (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is ZAXCUCBPJDEDGO-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-4-15-33-22-13-10-19(16-18(22)3)25(30)23-24(21-7-5-6-14-28-21)29(27(32)26(23)31)20-11-8-17(2)9-12-20/h5-14,16,24,30H,4,15H2,1-3H3/b25-23-.
What are the key properties of (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 442.52 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108626474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).