(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C24H21ClN2O5 — CID 108660113

IUPAC(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2ccc(C)o2)c1
InChIInChI=1S/C24H21ClN2O5/c1-3-31-16-5-6-18(25)17(12-16)22(28)20-21(19-7-4-14(2)32-19)27(24(30)23(20)29)13-15-8-10-26-11-9-15/h4-12,21,28H,3,13H2,1-2H3/b22-20+
InChIKeyYIFUKDHCPBBYPS-LSDHQDQOSA-N
MW452.89 g/mol
LogP4.66
Rot. Bonds6

About (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108660113) has the molecular formula C24H21ClN2O5 and a molecular weight of 452.89 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108660113
Molecular FormulaC24H21ClN2O5
Molecular Weight452.89 g/mol
Exact Mass452.11
IUPAC Name(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2ccc(C)o2)c1
InChIInChI=1S/C24H21ClN2O5/c1-3-31-16-5-6-18(25)17(12-16)22(28)20-21(19-7-4-14(2)32-19)27(24(30)23(20)29)13-15-8-10-26-11-9-15/h4-12,21,28H,3,13H2,1-2H3/b22-20+
InChIKeyYIFUKDHCPBBYPS-LSDHQDQOSA-N
XLogP4.66
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 54.66
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

(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108696313
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657708
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108617266
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594115
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660362
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108579876
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608340
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108660110
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108640023
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609592
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659909
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634998

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 108660113) is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2ccc(C)o2)c1.
What is the InChIKey of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is YIFUKDHCPBBYPS-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H21ClN2O5/c1-3-31-16-5-6-18(25)17(12-16)22(28)20-21(19-7-4-14(2)32-19)27(24(30)23(20)29)13-15-8-10-26-11-9-15/h4-12,21,28H,3,13H2,1-2H3/b22-20+.
What are the key properties of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 452.89 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108660113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).