(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione

C24H15ClFNO5 — CID 108602935

IUPAC(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Cl)c2)C(c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H15ClFNO5/c25-14-4-3-5-15(11-14)27-21(16-6-1-2-7-17(16)26)20(23(29)24(27)30)22(28)13-8-9-18-19(10-13)32-12-31-18/h1-11,21,28H,12H2/b22-20+
InChIKeyUWGTVUHNOHXMOW-LSDHQDQOSA-N
MW451.84 g/mol
LogP4.83
Rot. Bonds3

About (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108602935) has the molecular formula C24H15ClFNO5 and a molecular weight of 451.84 g/mol. Its IUPAC name is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID108602935
Molecular FormulaC24H15ClFNO5
Molecular Weight451.84 g/mol
Exact Mass451.06
IUPAC Name(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Cl)c2)C(c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H15ClFNO5/c25-14-4-3-5-15(11-14)27-21(16-6-1-2-7-17(16)26)20(23(29)24(27)30)22(28)13-8-9-18-19(10-13)32-12-31-18/h1-11,21,28H,12H2/b22-20+
InChIKeyUWGTVUHNOHXMOW-LSDHQDQOSA-N
XLogP4.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.84
LogP ≤ 54.83
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-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108680625
(4E,5S)-1-(3-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5443463
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677248
(5S)-5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6752171
(4E)-1-(3-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108602920
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-methylpyrrolidine-2,3-dione
CID 110277497
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659054
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108651001
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598284
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578644
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601228
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 1106649

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione (CID 108602935) is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc(Cl)c2)C(c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCO2.
What is the InChIKey of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is UWGTVUHNOHXMOW-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H15ClFNO5/c25-14-4-3-5-15(11-14)27-21(16-6-1-2-7-17(16)26)20(23(29)24(27)30)22(28)13-8-9-18-19(10-13)32-12-31-18/h1-11,21,28H,12H2/b22-20+.
What are the key properties of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 451.84 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108602935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).