(4E)-1-butyl-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C21H21ClN2O4 — CID 108627827

IUPAC(4E)-1-butyl-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)ccc2OC)C1c1ccccn1
InChIInChI=1S/C21H21ClN2O4/c1-3-4-11-24-18(15-7-5-6-10-23-15)17(20(26)21(24)27)19(25)14-12-13(22)8-9-16(14)28-2/h5-10,12,18,25H,3-4,11H2,1-2H3/b19-17+
InChIKeySURMCONJVGQFSG-HTXNQAPBSA-N
MW400.86 g/mol
LogP3.97
Rot. Bonds6

About (4E)-1-butyl-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-1-butyl-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108627827) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is (4E)-1-butyl-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-butyl-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108627827
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name(4E)-1-butyl-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)ccc2OC)C1c1ccccn1
InChIInChI=1S/C21H21ClN2O4/c1-3-4-11-24-18(15-7-5-6-10-23-15)17(20(26)21(24)27)19(25)14-12-13(22)8-9-16(14)28-2/h5-10,12,18,25H,3-4,11H2,1-2H3/b19-17+
InChIKeySURMCONJVGQFSG-HTXNQAPBSA-N
XLogP3.97
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-1-butyl-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627880
(4Z)-1-butyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627826
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628054
(4E)-1-butyl-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634819
(4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627889
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627632
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627631
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108620147
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108636791
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108641526
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625883
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-pentylpyrrolidine-2,3-dione
CID 108615916

Frequently Asked Questions

What is the IUPAC name of (4E)-1-butyl-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-butyl-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108627827) is (4E)-1-butyl-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-butyl-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-butyl-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)ccc2OC)C1c1ccccn1.
What is the InChIKey of (4E)-1-butyl-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is SURMCONJVGQFSG-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-3-4-11-24-18(15-7-5-6-10-23-15)17(20(26)21(24)27)19(25)14-12-13(22)8-9-16(14)28-2/h5-10,12,18,25H,3-4,11H2,1-2H3/b19-17+.
What are the key properties of (4E)-1-butyl-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-1-butyl-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 400.86 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-butyl-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108627827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).