5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C26H25N3O5 — CID 3269265

IUPAC5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2Cc2cccnc2)cc1OCC
InChIInChI=1S/C26H25N3O5/c1-3-33-20-8-7-19(14-21(20)34-4-2)23-22(24(30)18-9-12-27-13-10-18)25(31)26(32)29(23)16-17-6-5-11-28-15-17/h5-15,23,30H,3-4,16H2,1-2H3
InChIKeyUQMGIWYWLRHHOO-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.90
Rot. Bonds8

About 5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 3269265) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID3269265
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2Cc2cccnc2)cc1OCC
InChIInChI=1S/C26H25N3O5/c1-3-33-20-8-7-19(14-21(20)34-4-2)23-22(24(30)18-9-12-27-13-10-18)25(31)26(32)29(23)16-17-6-5-11-28-15-17/h5-15,23,30H,3-4,16H2,1-2H3
InChIKeyUQMGIWYWLRHHOO-UHFFFAOYSA-N
XLogP3.90
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5261273
(4E,5S)-1-benzyl-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 98101523
5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3415016
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6288550
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6161399
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6170014
(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6292188
(5S)-5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41084820
5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3518389
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 4630020
(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98316091
5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3148722

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 3269265) is 5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2Cc2cccnc2)cc1OCC.
What is the InChIKey of 5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is UQMGIWYWLRHHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-3-33-20-8-7-19(14-21(20)34-4-2)23-22(24(30)18-9-12-27-13-10-18)25(31)26(32)29(23)16-17-6-5-11-28-15-17/h5-15,23,30H,3-4,16H2,1-2H3.
What are the key properties of 5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 459.50 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3269265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).