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

C23H16ClFN2O3 — CID 108593363

IUPAC(4E)-1-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1c(Cl)cccc1N1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)C1c1ccncc1
InChIInChI=1S/C23H16ClFN2O3/c1-13-17(24)3-2-4-18(13)27-20(14-9-11-26-12-10-14)19(22(29)23(27)30)21(28)15-5-7-16(25)8-6-15/h2-12,20,28H,1H3/b21-19+
InChIKeyKAMHGOFQBDBTAE-XUTLUUPISA-N
MW422.84 g/mol
LogP4.81
Rot. Bonds3

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

(4E)-1-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108593363) has the molecular formula C23H16ClFN2O3 and a molecular weight of 422.84 g/mol. Its IUPAC name is (4E)-1-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108593363
Molecular FormulaC23H16ClFN2O3
Molecular Weight422.84 g/mol
Exact Mass422.08
IUPAC Name(4E)-1-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1c(Cl)cccc1N1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)C1c1ccncc1
InChIInChI=1S/C23H16ClFN2O3/c1-13-17(24)3-2-4-18(13)27-20(14-9-11-26-12-10-14)19(22(29)23(27)30)21(28)15-5-7-16(25)8-6-15/h2-12,20,28H,1H3/b21-19+
InChIKeyKAMHGOFQBDBTAE-XUTLUUPISA-N
XLogP4.81
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 54.81
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-chloro-2-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593345
(4E)-1-(3-chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593368
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632796
(4E)-1-(2,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633753
(4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633057
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633231
(4Z)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593323
(4E)-1-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582500
(4E)-1-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632535
(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591368
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639215
(4E)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633545

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108593363) is (4E)-1-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1c(Cl)cccc1N1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)C1c1ccncc1.
What is the InChIKey of (4E)-1-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is KAMHGOFQBDBTAE-XUTLUUPISA-N. The full InChI is InChI=1S/C23H16ClFN2O3/c1-13-17(24)3-2-4-18(13)27-20(14-9-11-26-12-10-14)19(22(29)23(27)30)21(28)15-5-7-16(25)8-6-15/h2-12,20,28H,1H3/b21-19+.
What are the key properties of (4E)-1-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-1-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 422.84 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108593363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).