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

C21H21ClN2O4 — CID 108631371

IUPAC(4E)-1-butyl-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)ccc2Cl)C1c1cccnc1
InChIInChI=1S/C21H21ClN2O4/c1-3-4-10-24-18(13-6-5-9-23-12-13)17(20(26)21(24)27)19(25)15-11-14(28-2)7-8-16(15)22/h5-9,11-12,18,25H,3-4,10H2,1-2H3/b19-17+
InChIKeyGDPZBOFQRSEACJ-HTXNQAPBSA-N
MW400.86 g/mol
LogP3.97
Rot. Bonds6

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

(4E)-1-butyl-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108631371) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is (4E)-1-butyl-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-butyl-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108631371
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name(4E)-1-butyl-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)ccc2Cl)C1c1cccnc1
InChIInChI=1S/C21H21ClN2O4/c1-3-4-10-24-18(13-6-5-9-23-12-13)17(20(26)21(24)27)19(25)15-11-14(28-2)7-8-16(15)22/h5-9,11-12,18,25H,3-4,10H2,1-2H3/b19-17+
InChIKeyGDPZBOFQRSEACJ-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)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634954
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631546
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108628556
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630707
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pentylpyrrolidine-2,3-dione
CID 108643508
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631487
(4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98358602
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634998
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 28837442
1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 3333712
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586331
diethyl-[2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium
CID 6971937

Frequently Asked Questions

What is the IUPAC name of (4E)-1-butyl-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-butyl-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108631371) is (4E)-1-butyl-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-butyl-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-butyl-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)ccc2Cl)C1c1cccnc1.
What is the InChIKey of (4E)-1-butyl-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is GDPZBOFQRSEACJ-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-3-4-10-24-18(13-6-5-9-23-12-13)17(20(26)21(24)27)19(25)15-11-14(28-2)7-8-16(15)22/h5-9,11-12,18,25H,3-4,10H2,1-2H3/b19-17+.
What are the key properties of (4E)-1-butyl-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-1-butyl-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-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-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108631371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).