4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile

C26H21N3O4 — CID 108626766

IUPAC4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile
SMILESCCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccn2)c1
InChIInChI=1S/C26H21N3O4/c1-2-14-33-20-7-5-6-18(15-20)24(30)22-23(21-8-3-4-13-28-21)29(26(32)25(22)31)19-11-9-17(16-27)10-12-19/h3-13,15,23,30H,2,14H2,1H3/b24-22-
InChIKeyUUCFTUNTEVIROQ-GYHWCHFESA-N
MW439.47 g/mol
LogP4.37
Rot. Bonds6

About 4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile

4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile (PubChem CID 108626766) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile
PubChem CID108626766
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile
SMILESCCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccn2)c1
InChIInChI=1S/C26H21N3O4/c1-2-14-33-20-7-5-6-18(15-20)24(30)22-23(21-8-3-4-13-28-21)29(26(32)25(22)31)19-11-9-17(16-27)10-12-19/h3-13,15,23,30H,2,14H2,1H3/b24-22-
InChIKeyUUCFTUNTEVIROQ-GYHWCHFESA-N
XLogP4.37
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.37
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

(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108624855
(4Z)-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589684
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626505
4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108689019
4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108671549
4-[(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile
CID 108626777
(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627027
4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108689042
4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile
CID 108626797
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626367
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723124
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108627288

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile (CID 108626766) is 4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile is CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccn2)c1.
What is the InChIKey of 4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile?
The InChIKey is UUCFTUNTEVIROQ-GYHWCHFESA-N. The full InChI is InChI=1S/C26H21N3O4/c1-2-14-33-20-7-5-6-18(15-20)24(30)22-23(21-8-3-4-13-28-21)29(26(32)25(22)31)19-11-9-17(16-27)10-12-19/h3-13,15,23,30H,2,14H2,1H3/b24-22-.
What are the key properties of 4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile?
4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile has a molecular weight of 439.47 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108626766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).