(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C23H24ClNO4 — CID 52937514

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C23H24ClNO4/c1-13(2)15-4-6-16(7-5-15)20-19(21(27)17-8-10-18(24)11-9-17)22(28)23(29)25(20)12-14(3)26/h4-11,13-14,20,26-27H,12H2,1-3H3/b21-19+
InChIKeyAVNLSMMFUAAOGE-XUTLUUPISA-N
MW413.90 g/mol
LogP4.27
Rot. Bonds5

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 52937514) has the molecular formula C23H24ClNO4 and a molecular weight of 413.90 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID52937514
Molecular FormulaC23H24ClNO4
Molecular Weight413.90 g/mol
Exact Mass413.14
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C23H24ClNO4/c1-13(2)15-4-6-16(7-5-15)20-19(21(27)17-8-10-18(24)11-9-17)22(28)23(29)25(20)12-14(3)26/h4-11,13-14,20,26-27H,12H2,1-3H3/b21-19+
InChIKeyAVNLSMMFUAAOGE-XUTLUUPISA-N
XLogP4.27
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(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
(4R,5R)-5-[(S)-(3-Chloro-phenyl)-hydroxy-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397830
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
(4E)-4-[hydroxy(4-methylphenyl)methylidene]-5-[4-(propan-2-yl)phenyl]-1-(prop-2-en-1-yl)pyrrolidine-2,3-dione
CID 5824516
5-(3-Fluoro-phenyl)-3-hydroxy-1-(2-hydroxy-propyl)-4-(4-methyl-benzoyl)-1,5-dihydro-pyrrol-2-one
CID 5941946
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)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6260803
(4R,5R)-5-[(S)-(4-Chloro-phenyl)-hydroxy-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397742
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 52937213

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 52937514) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CC(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccc(C(C)C)cc1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is AVNLSMMFUAAOGE-XUTLUUPISA-N. The full InChI is InChI=1S/C23H24ClNO4/c1-13(2)15-4-6-16(7-5-15)20-19(21(27)17-8-10-18(24)11-9-17)22(28)23(29)25(20)12-14(3)26/h4-11,13-14,20,26-27H,12H2,1-3H3/b21-19+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 413.90 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 52937514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).