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

C23H17ClN2O3 — CID 108629140

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccnc2)c1
InChIInChI=1S/C23H17ClN2O3/c1-14-4-2-6-18(12-14)26-20(16-5-3-11-25-13-16)19(22(28)23(26)29)21(27)15-7-9-17(24)10-8-15/h2-13,20,27H,1H3/b21-19+
InChIKeyZGQCEXMWLOVHLS-XUTLUUPISA-N
MW404.85 g/mol
LogP4.67
Rot. Bonds3

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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108629140) has the molecular formula C23H17ClN2O3 and a molecular weight of 404.85 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108629140
Molecular FormulaC23H17ClN2O3
Molecular Weight404.85 g/mol
Exact Mass404.09
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccnc2)c1
InChIInChI=1S/C23H17ClN2O3/c1-14-4-2-6-18(12-14)26-20(16-5-3-11-25-13-16)19(22(28)23(26)29)21(27)15-7-9-17(24)10-8-15/h2-13,20,27H,1H3/b21-19+
InChIKeyZGQCEXMWLOVHLS-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)-1-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629883
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5345720
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5345808
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40793640
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 23742003
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591243
(5R)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 1357786
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632614
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591292
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702090
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629107
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618703

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108629140) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccnc2)c1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is ZGQCEXMWLOVHLS-XUTLUUPISA-N. The full InChI is InChI=1S/C23H17ClN2O3/c1-14-4-2-6-18(12-14)26-20(16-5-3-11-25-13-16)19(22(28)23(26)29)21(27)15-7-9-17(24)10-8-15/h2-13,20,27H,1H3/b21-19+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-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-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108629140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).