(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C23H17ClN2O3 — CID 108593416

IUPAC(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccncc1
InChIInChI=1S/C23H17ClN2O3/c1-14-7-8-17(24)13-18(14)26-20(15-9-11-25-12-10-15)19(22(28)23(26)29)21(27)16-5-3-2-4-6-16/h2-13,20,27H,1H3/b21-19+
InChIKeyNVJBAPGOJJZMMO-XUTLUUPISA-N
MW404.85 g/mol
LogP4.67
Rot. Bonds3

About (4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108593416) has the molecular formula C23H17ClN2O3 and a molecular weight of 404.85 g/mol. Its IUPAC name is (4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108593416
Molecular FormulaC23H17ClN2O3
Molecular Weight404.85 g/mol
Exact Mass404.09
IUPAC Name(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccncc1
InChIInChI=1S/C23H17ClN2O3/c1-14-7-8-17(24)13-18(14)26-20(15-9-11-25-12-10-15)19(22(28)23(26)29)21(27)16-5-3-2-4-6-16/h2-13,20,27H,1H3/b21-19+
InChIKeyNVJBAPGOJJZMMO-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-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598770
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593406
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593968
(4E)-1-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633371
(4E)-1-(4-chloro-2-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593866
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593476
(4E)-1-(5-chloro-2-methylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593486
(4Z)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593411
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633884
(4E)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598809
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598813
(4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633057

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108593416) is (4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccncc1.
What is the InChIKey of (4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is NVJBAPGOJJZMMO-XUTLUUPISA-N. The full InChI is InChI=1S/C23H17ClN2O3/c1-14-7-8-17(24)13-18(14)26-20(15-9-11-25-12-10-15)19(22(28)23(26)29)21(27)16-5-3-2-4-6-16/h2-13,20,27H,1H3/b21-19+.
What are the key properties of (4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-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)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108593416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).