(4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C21H20ClNO4 — CID 126477525

IUPAC(4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO4/c1-27-13-5-12-23-18(14-8-10-16(22)11-9-14)17(20(25)21(23)26)19(24)15-6-3-2-4-7-15/h2-4,6-11,18,24H,5,12-13H2,1H3/b19-17-
InChIKeyHJCORSXGJIEIBC-ZPHPHTNESA-N
MW385.85 g/mol
LogP3.80
Rot. Bonds6

About (4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 126477525) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is (4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID126477525
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name(4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO4/c1-27-13-5-12-23-18(14-8-10-16(22)11-9-14)17(20(25)21(23)26)19(24)15-6-3-2-4-7-15/h2-4,6-11,18,24H,5,12-13H2,1H3/b19-17-
InChIKeyHJCORSXGJIEIBC-ZPHPHTNESA-N
XLogP3.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 126842881
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 126842888
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(3-fluorophenyl)ethyl]pyrrolidine-2,3-dione
CID 126842870
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3,5-difluorophenyl)methyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 126842877
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 126842880
4-(4-Bromo-benzoyl)-5-(4-chloro-phenyl)-3-hydroxy-1-methyl-1,5-dihydro-pyrrol-2-one
CID 5336934
4-{(3E)-3-[(4-chlorophenyl)(hydroxy)methylidene]-4,5-dioxo-2-phenylpyrrolidin-1-yl}butanoic acid
CID 5911039
5-(4-Chloro-phenyl)-4-(4-fluoro-benzoyl)-3-hydroxy-1-(3-morpholin-4-yl-propyl)-1,5-dihydro-pyrrol-2-one
CID 6201352
3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one
CID 5734444
3-hydroxy-1-(2-methoxyethyl)-4-[(4-methylphenyl)carbonyl]-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one
CID 6163486
(4E)-5-(3,5-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
CID 52937318
(4E)-5-[4-chloro-3-(trifluoromethyl)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
CID 52937319

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 126477525) is (4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)C1c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is HJCORSXGJIEIBC-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-27-13-5-12-23-18(14-8-10-16(22)11-9-14)17(20(25)21(23)26)19(24)15-6-3-2-4-7-15/h2-4,6-11,18,24H,5,12-13H2,1H3/b19-17-.
What are the key properties of (4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 385.85 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 126477525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).