(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C22H22Cl2N2O4 — CID 108631684

IUPAC(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCC(C)OCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1cccnc1
InChIInChI=1S/C22H22Cl2N2O4/c1-13(2)30-10-4-9-26-19(15-5-3-8-25-12-15)18(21(28)22(26)29)20(27)14-6-7-16(23)17(24)11-14/h3,5-8,11-13,19,27H,4,9-10H2,1-2H3/b20-18-
InChIKeyYXULPXWHTDYRDA-ZZEZOPTASA-N
MW449.33 g/mol
LogP4.63
Rot. Bonds7

About (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108631684) has the molecular formula C22H22Cl2N2O4 and a molecular weight of 449.33 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108631684
Molecular FormulaC22H22Cl2N2O4
Molecular Weight449.33 g/mol
Exact Mass448.10
IUPAC Name(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCC(C)OCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1cccnc1
InChIInChI=1S/C22H22Cl2N2O4/c1-13(2)30-10-4-9-26-19(15-5-3-8-25-12-15)18(21(28)22(26)29)20(27)14-6-7-16(23)17(24)11-14/h3,5-8,11-13,19,27H,4,9-10H2,1-2H3/b20-18-
InChIKeyYXULPXWHTDYRDA-ZZEZOPTASA-N
XLogP4.63
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628706
4-[hydroxy(phenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 74938513
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631665
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 74938517
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 124605555
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631447
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628686
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628704
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624541
(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 27795039
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631433
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 97037349

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108631684) is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is CC(C)OCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1cccnc1.
What is the InChIKey of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is YXULPXWHTDYRDA-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H22Cl2N2O4/c1-13(2)30-10-4-9-26-19(15-5-3-8-25-12-15)18(21(28)22(26)29)20(27)14-6-7-16(23)17(24)11-14/h3,5-8,11-13,19,27H,4,9-10H2,1-2H3/b20-18-.
What are the key properties of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 449.33 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108631684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).