(4E)-1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C23H17ClFNO5 — CID 108658992

IUPAC(4E)-1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(Cl)cc2)C1c1ccc(C)o1
InChIInChI=1S/C23H17ClFNO5/c1-12-3-9-18(31-12)20-19(21(27)16-11-14(25)6-10-17(16)30-2)22(28)23(29)26(20)15-7-4-13(24)5-8-15/h3-11,20,27H,1-2H3/b21-19+
InChIKeyLSOJDEQPSYKNDB-XUTLUUPISA-N
MW441.84 g/mol
LogP5.02
Rot. Bonds4

About (4E)-1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4E)-1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108658992) has the molecular formula C23H17ClFNO5 and a molecular weight of 441.84 g/mol. Its IUPAC name is (4E)-1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
PubChem CID108658992
Molecular FormulaC23H17ClFNO5
Molecular Weight441.84 g/mol
Exact Mass441.08
IUPAC Name(4E)-1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(Cl)cc2)C1c1ccc(C)o1
InChIInChI=1S/C23H17ClFNO5/c1-12-3-9-18(31-12)20-19(21(27)16-11-14(25)6-10-17(16)30-2)22(28)23(29)26(20)15-7-4-13(24)5-8-15/h3-11,20,27H,1-2H3/b21-19+
InChIKeyLSOJDEQPSYKNDB-XUTLUUPISA-N
XLogP5.02
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.84
LogP ≤ 55.02
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

(4Z)-1-(3,4-difluorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658035
(4Z)-1-(2,5-difluorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659775
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657951
(4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657948
4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108659430
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609308
(4E)-1-(2,5-dimethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658731
(4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659340
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659169
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609476
(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609425
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658966

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108658992) is (4E)-1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(Cl)cc2)C1c1ccc(C)o1.
What is the InChIKey of (4E)-1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The InChIKey is LSOJDEQPSYKNDB-XUTLUUPISA-N. The full InChI is InChI=1S/C23H17ClFNO5/c1-12-3-9-18(31-12)20-19(21(27)16-11-14(25)6-10-17(16)30-2)22(28)23(29)26(20)15-7-4-13(24)5-8-15/h3-11,20,27H,1-2H3/b21-19+.
What are the key properties of (4E)-1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
(4E)-1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 441.84 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108658992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).