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

C23H17ClN2O3 — CID 108632614

IUPAC(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(Cl)c3)C2c2ccncc2)c1
InChIInChI=1S/C23H17ClN2O3/c1-14-4-2-7-18(12-14)26-20(15-8-10-25-11-9-15)19(22(28)23(26)29)21(27)16-5-3-6-17(24)13-16/h2-13,20,27H,1H3/b21-19+
InChIKeyTWDRWGDOGZFJGK-XUTLUUPISA-N
MW404.85 g/mol
LogP4.67
Rot. Bonds3

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

(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108632614) has the molecular formula C23H17ClN2O3 and a molecular weight of 404.85 g/mol. Its IUPAC name is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108632614
Molecular FormulaC23H17ClN2O3
Molecular Weight404.85 g/mol
Exact Mass404.09
IUPAC Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(Cl)c3)C2c2ccncc2)c1
InChIInChI=1S/C23H17ClN2O3/c1-14-4-2-7-18(12-14)26-20(15-8-10-25-11-9-15)19(22(28)23(26)29)21(27)16-5-3-6-17(24)13-16/h2-13,20,27H,1H3/b21-19+
InChIKeyTWDRWGDOGZFJGK-XUTLUUPISA-N
XLogP4.67
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618703
(4E)-1-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633371
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108642236
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632626
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702080
(5R)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 1357786
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632616
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638616
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629140
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632658
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108616553
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616802

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108632614) is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(Cl)c3)C2c2ccncc2)c1.
What is the InChIKey of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is TWDRWGDOGZFJGK-XUTLUUPISA-N. The full InChI is InChI=1S/C23H17ClN2O3/c1-14-4-2-7-18(12-14)26-20(15-8-10-25-11-9-15)19(22(28)23(26)29)21(27)16-5-3-6-17(24)13-16/h2-13,20,27H,1H3/b21-19+.
What are the key properties of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 404.85 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108632614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).