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

C26H22ClFN2O5 — CID 108590388

IUPAC(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccccn2)cc1Cl
InChIInChI=1S/C26H22ClFN2O5/c1-34-20-14-21(35-2)18(27)13-17(20)24(31)22-23(19-5-3-4-11-29-19)30(26(33)25(22)32)12-10-15-6-8-16(28)9-7-15/h3-9,11,13-14,23,31H,10,12H2,1-2H3/b24-22+
InChIKeyHZCAGTRWVGUZKA-ZNTNEXAZSA-N
MW496.92 g/mol
LogP4.56
Rot. Bonds7

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

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108590388) has the molecular formula C26H22ClFN2O5 and a molecular weight of 496.92 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108590388
Molecular FormulaC26H22ClFN2O5
Molecular Weight496.92 g/mol
Exact Mass496.12
IUPAC Name(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccccn2)cc1Cl
InChIInChI=1S/C26H22ClFN2O5/c1-34-20-14-21(35-2)18(27)13-17(20)24(31)22-23(19-5-3-4-11-29-19)30(26(33)25(22)32)12-10-15-6-8-16(28)9-7-15/h3-9,11,13-14,23,31H,10,12H2,1-2H3/b24-22+
InChIKeyHZCAGTRWVGUZKA-ZNTNEXAZSA-N
XLogP4.56
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.92
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
CID 108694873
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627632
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628407
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627631
(4E)-5-(4-tert-butylphenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
CID 108719395
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590405
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590275
(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628347
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108642805
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627211
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626167
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108694936

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108590388) is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccccn2)cc1Cl.
What is the InChIKey of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is HZCAGTRWVGUZKA-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H22ClFN2O5/c1-34-20-14-21(35-2)18(27)13-17(20)24(31)22-23(19-5-3-4-11-29-19)30(26(33)25(22)32)12-10-15-6-8-16(28)9-7-15/h3-9,11,13-14,23,31H,10,12H2,1-2H3/b24-22+.
What are the key properties of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 496.92 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108590388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).