(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione

C20H20ClN3O3 — CID 108627789

IUPAC(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)/C(=C(\O)c2cccc(Cl)c2)C1c1ccccn1
InChIInChI=1S/C20H20ClN3O3/c1-23(2)10-11-24-17(15-8-3-4-9-22-15)16(19(26)20(24)27)18(25)13-6-5-7-14(21)12-13/h3-9,12,17,25H,10-11H2,1-2H3/b18-16-
InChIKeySIKVKOIJUMFSQR-VLGSPTGOSA-N
MW385.85 g/mol
LogP2.72
Rot. Bonds5

About (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108627789) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108627789
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)/C(=C(\O)c2cccc(Cl)c2)C1c1ccccn1
InChIInChI=1S/C20H20ClN3O3/c1-23(2)10-11-24-17(15-8-3-4-9-22-15)16(19(26)20(24)27)18(25)13-6-5-7-14(21)12-13/h3-9,12,17,25H,10-11H2,1-2H3/b18-16-
InChIKeySIKVKOIJUMFSQR-VLGSPTGOSA-N
XLogP2.72
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 52.72
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

(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 1290273
4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 661885
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 7472459
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 3832579
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108580267
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627136
(5R)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1122874
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 3771022
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614676
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627557
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627758
(5S)-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 28699276

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108627789) is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is CN(C)CCN1C(=O)C(=O)/C(=C(\O)c2cccc(Cl)c2)C1c1ccccn1.
What is the InChIKey of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is SIKVKOIJUMFSQR-VLGSPTGOSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-23(2)10-11-24-17(15-8-3-4-9-22-15)16(19(26)20(24)27)18(25)13-6-5-7-14(21)12-13/h3-9,12,17,25H,10-11H2,1-2H3/b18-16-.
What are the key properties of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 385.85 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108627789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).