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

C25H22N2O4 — CID 108630009

IUPAC(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)cc3)C2c2cccnc2)cc1
InChIInChI=1S/C25H22N2O4/c1-3-31-20-12-8-17(9-13-20)23(28)21-22(18-5-4-14-26-15-18)27(25(30)24(21)29)19-10-6-16(2)7-11-19/h4-15,22,28H,3H2,1-2H3/b23-21-
InChIKeyHNMMAVUHILHDMZ-LNVKXUELSA-N
MW414.46 g/mol
LogP4.42
Rot. Bonds5

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

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108630009) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108630009
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)cc3)C2c2cccnc2)cc1
InChIInChI=1S/C25H22N2O4/c1-3-31-20-12-8-17(9-13-20)23(28)21-22(18-5-4-14-26-15-18)27(25(30)24(21)29)19-10-6-16(2)7-11-19/h4-15,22,28H,3H2,1-2H3/b23-21-
InChIKeyHNMMAVUHILHDMZ-LNVKXUELSA-N
XLogP4.42
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.42
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

(5R)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7272235
(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591519
(4E)-1-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629490
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628882
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40793640
(4Z)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591559
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630000
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628795
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629965
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5346688
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590736
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591022

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108630009) is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)cc3)C2c2cccnc2)cc1.
What is the InChIKey of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is HNMMAVUHILHDMZ-LNVKXUELSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-3-31-20-12-8-17(9-13-20)23(28)21-22(18-5-4-14-26-15-18)27(25(30)24(21)29)19-10-6-16(2)7-11-19/h4-15,22,28H,3H2,1-2H3/b23-21-.
What are the key properties of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 414.46 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108630009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).