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

C24H18ClFN2O4 — CID 108593491

IUPAC(4E)-1-(5-chloro-2-methylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2cc(Cl)ccc2C)C1c1ccncc1
InChIInChI=1S/C24H18ClFN2O4/c1-13-3-4-15(25)11-18(13)28-21(14-7-9-27-10-8-14)20(23(30)24(28)31)22(29)17-12-16(26)5-6-19(17)32-2/h3-12,21,29H,1-2H3/b22-20+
InChIKeyXGNFSHGHSNUMPV-LSDHQDQOSA-N
MW452.87 g/mol
LogP4.82
Rot. Bonds4

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

(4E)-1-(5-chloro-2-methylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108593491) has the molecular formula C24H18ClFN2O4 and a molecular weight of 452.87 g/mol. Its IUPAC name is (4E)-1-(5-chloro-2-methylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(5-chloro-2-methylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108593491
Molecular FormulaC24H18ClFN2O4
Molecular Weight452.87 g/mol
Exact Mass452.09
IUPAC Name(4E)-1-(5-chloro-2-methylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2cc(Cl)ccc2C)C1c1ccncc1
InChIInChI=1S/C24H18ClFN2O4/c1-13-3-4-15(25)11-18(13)28-21(14-7-9-27-10-8-14)20(23(30)24(28)31)22(29)17-12-16(26)5-6-19(17)32-2/h3-12,21,29H,1-2H3/b22-20+
InChIKeyXGNFSHGHSNUMPV-LSDHQDQOSA-N
XLogP4.82
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 54.82
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

(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594013
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593406
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633884
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593842
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593929
(4E)-1-(5-chloro-2-methylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593486
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633036
(4E)-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108718210
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583065
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593056
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593416
(4E)-1-(4-bromophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108674403

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5-chloro-2-methylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(5-chloro-2-methylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108593491) is (4E)-1-(5-chloro-2-methylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(5-chloro-2-methylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(5-chloro-2-methylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2cc(Cl)ccc2C)C1c1ccncc1.
What is the InChIKey of (4E)-1-(5-chloro-2-methylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is XGNFSHGHSNUMPV-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H18ClFN2O4/c1-13-3-4-15(25)11-18(13)28-21(14-7-9-27-10-8-14)20(23(30)24(28)31)22(29)17-12-16(26)5-6-19(17)32-2/h3-12,21,29H,1-2H3/b22-20+.
What are the key properties of (4E)-1-(5-chloro-2-methylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-1-(5-chloro-2-methylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 452.87 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(5-chloro-2-methylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108593491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).