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

C24H16Cl2N2O5 — CID 108659450

IUPAC4-[(3E)-3-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCOc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C#N)cc2)C1c1ccc(C)o1
InChIInChI=1S/C24H16Cl2N2O5/c1-12-3-8-18(33-12)20-19(21(29)16-9-14(25)10-17(26)23(16)32-2)22(30)24(31)28(20)15-6-4-13(11-27)5-7-15/h3-10,20,29H,1-2H3/b21-19+
InChIKeyVUKFDYLIZAGJCZ-XUTLUUPISA-N
MW483.31 g/mol
LogP5.40
Rot. Bonds4

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

4-[(3E)-3-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108659450) has the molecular formula C24H16Cl2N2O5 and a molecular weight of 483.31 g/mol. Its IUPAC name is 4-[(3E)-3-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3E)-3-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108659450
Molecular FormulaC24H16Cl2N2O5
Molecular Weight483.31 g/mol
Exact Mass482.04
IUPAC Name4-[(3E)-3-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCOc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C#N)cc2)C1c1ccc(C)o1
InChIInChI=1S/C24H16Cl2N2O5/c1-12-3-8-18(33-12)20-19(21(29)16-9-14(25)10-17(26)23(16)32-2)22(30)24(31)28(20)15-6-4-13(11-27)5-7-15/h3-10,20,29H,1-2H3/b21-19+
InChIKeyVUKFDYLIZAGJCZ-XUTLUUPISA-N
XLogP5.40
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.31
LogP ≤ 55.40
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-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108659430
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659711
(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658504
(4Z)-1-(4-bromophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108686237
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609364
(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108685889
(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654348
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659016
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659689
(4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638938
(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

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-3-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3E)-3-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108659450) is 4-[(3E)-3-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3E)-3-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3E)-3-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is COc1c(Cl)cc(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-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is VUKFDYLIZAGJCZ-XUTLUUPISA-N. The full InChI is InChI=1S/C24H16Cl2N2O5/c1-12-3-8-18(33-12)20-19(21(29)16-9-14(25)10-17(26)23(16)32-2)22(30)24(31)28(20)15-6-4-13(11-27)5-7-15/h3-10,20,29H,1-2H3/b21-19+.
What are the key properties of 4-[(3E)-3-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3E)-3-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 483.31 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-3-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108659450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).