4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

C24H17ClN2O5 — CID 108659430

IUPAC4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C#N)cc2)C1c1ccc(C)o1
InChIInChI=1S/C24H17ClN2O5/c1-13-3-9-19(32-13)21-20(22(28)17-11-15(25)6-10-18(17)31-2)23(29)24(30)27(21)16-7-4-14(12-26)5-8-16/h3-11,21,28H,1-2H3/b22-20+
InChIKeyQAXTTYKFNGQJHA-LSDHQDQOSA-N
MW448.86 g/mol
LogP4.75
Rot. Bonds4

About 4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108659430) has the molecular formula C24H17ClN2O5 and a molecular weight of 448.86 g/mol. Its IUPAC name is 4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108659430
Molecular FormulaC24H17ClN2O5
Molecular Weight448.86 g/mol
Exact Mass448.08
IUPAC Name4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C#N)cc2)C1c1ccc(C)o1
InChIInChI=1S/C24H17ClN2O5/c1-13-3-9-19(32-13)21-20(22(28)17-11-15(25)6-10-18(17)31-2)23(29)24(30)27(21)16-7-4-14(12-26)5-8-16/h3-11,21,28H,1-2H3/b22-20+
InChIKeyQAXTTYKFNGQJHA-LSDHQDQOSA-N
XLogP4.75
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 54.75
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

4-[(3E)-3-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108659450
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657951
(4E)-1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658992
4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile
CID 108639433
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659169
4-[(3E)-2-(4-tert-butylphenyl)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670840
(4Z)-1-(3,4-difluorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658035
(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609425
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609308
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609476
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108659114
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609378

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108659430) is 4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C#N)cc2)C1c1ccc(C)o1.
What is the InChIKey of 4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is QAXTTYKFNGQJHA-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H17ClN2O5/c1-13-3-9-19(32-13)21-20(22(28)17-11-15(25)6-10-18(17)31-2)23(29)24(30)27(21)16-7-4-14(12-26)5-8-16/h3-11,21,28H,1-2H3/b22-20+.
What are the key properties of 4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 448.86 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108659430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).