(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

C24H21N3O5 — CID 108634327

IUPAC(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2ccncc2)c1
InChIInChI=1S/C24H21N3O5/c1-31-17-6-7-19(32-2)18(13-17)22(28)20-21(15-8-11-25-12-9-15)27(24(30)23(20)29)14-16-5-3-4-10-26-16/h3-13,21,28H,14H2,1-2H3/b22-20+
InChIKeyKOZVOWVZEZMPHW-LSDHQDQOSA-N
MW431.45 g/mol
LogP3.12
Rot. Bonds6

About (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108634327) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108634327
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2ccncc2)c1
InChIInChI=1S/C24H21N3O5/c1-31-17-6-7-19(32-2)18(13-17)22(28)20-21(15-8-11-25-12-9-15)27(24(30)23(20)29)14-16-5-3-4-10-26-16/h3-13,21,28H,14H2,1-2H3/b22-20+
InChIKeyKOZVOWVZEZMPHW-LSDHQDQOSA-N
XLogP3.12
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.12
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

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576499
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108617122
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108634357
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108634390
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634245
(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108581410
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576521
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108639954
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576533
(4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108579715
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108579760
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108712210

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108634327) is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2ccncc2)c1.
What is the InChIKey of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is KOZVOWVZEZMPHW-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-31-17-6-7-19(32-2)18(13-17)22(28)20-21(15-8-11-25-12-9-15)27(24(30)23(20)29)14-16-5-3-4-10-26-16/h3-13,21,28H,14H2,1-2H3/b22-20+.
What are the key properties of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 431.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108634327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).