4-[(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzonitrile

C18H13N3O4 — CID 44592495

IUPAC4-[(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzonitrile
SMILESCOc1cc(/C=C2\C(=O)NN(c3ccc(C#N)cc3)C2=O)ccc1O
InChIInChI=1S/C18H13N3O4/c1-25-16-9-12(4-7-15(16)22)8-14-17(23)20-21(18(14)24)13-5-2-11(10-19)3-6-13/h2-9,22H,1H3,(H,20,23)/b14-8+
InChIKeyRNIKCEGIODQELD-RIYZIHGNSA-N
MW335.32 g/mol
LogP1.73
Rot. Bonds3

About 4-[(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzonitrile

4-[(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzonitrile (PubChem CID 44592495) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 4-[(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzonitrile
PubChem CID44592495
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name4-[(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzonitrile
SMILESCOc1cc(/C=C2\C(=O)NN(c3ccc(C#N)cc3)C2=O)ccc1O
InChIInChI=1S/C18H13N3O4/c1-25-16-9-12(4-7-15(16)22)8-14-17(23)20-21(18(14)24)13-5-2-11(10-19)3-6-13/h2-9,22H,1H3,(H,20,23)/b14-8+
InChIKeyRNIKCEGIODQELD-RIYZIHGNSA-N
XLogP1.73
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzonitrile (CID 44592495) is 4-[(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzonitrile is COc1cc(/C=C2\C(=O)NN(c3ccc(C#N)cc3)C2=O)ccc1O.
What is the InChIKey of 4-[(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzonitrile?
The InChIKey is RNIKCEGIODQELD-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H13N3O4/c1-25-16-9-12(4-7-15(16)22)8-14-17(23)20-21(18(14)24)13-5-2-11(10-19)3-6-13/h2-9,22H,1H3,(H,20,23)/b14-8+.
What are the key properties of 4-[(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzonitrile?
4-[(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzonitrile has a molecular weight of 335.32 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzonitrile is sourced from PubChem (CID 44592495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).