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

C24H15ClFNO5 — CID 108601228

IUPAC(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(Cl)cc2)C(c2ccc(F)cc2)/C1=C(/O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H15ClFNO5/c25-15-4-8-17(9-5-15)27-21(13-1-6-16(26)7-2-13)20(23(29)24(27)30)22(28)14-3-10-18-19(11-14)32-12-31-18/h1-11,21,28H,12H2/b22-20-
InChIKeyBTUGLDFODFRNKG-XDOYNYLZSA-N
MW451.84 g/mol
LogP4.83
Rot. Bonds3

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

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108601228) has the molecular formula C24H15ClFNO5 and a molecular weight of 451.84 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID108601228
Molecular FormulaC24H15ClFNO5
Molecular Weight451.84 g/mol
Exact Mass451.06
IUPAC Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(Cl)cc2)C(c2ccc(F)cc2)/C1=C(/O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H15ClFNO5/c25-15-4-8-17(9-5-15)27-21(13-1-6-16(26)7-2-13)20(23(29)24(27)30)22(28)14-3-10-18-19(11-14)32-12-31-18/h1-11,21,28H,12H2/b22-20-
InChIKeyBTUGLDFODFRNKG-XDOYNYLZSA-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)-1-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108678708
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione
CID 108678979
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598284
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,3-dione
CID 108717781
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)pyrrolidine-2,3-dione
CID 108678698
(4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601215
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,5-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583211
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593189
(4Z)-5-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 108600122
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108680625
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583124
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1,5-bis(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108642187

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione (CID 108601228) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(Cl)cc2)C(c2ccc(F)cc2)/C1=C(/O)c1ccc2c(c1)OCO2.
What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is BTUGLDFODFRNKG-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H15ClFNO5/c25-15-4-8-17(9-5-15)27-21(13-1-6-16(26)7-2-13)20(23(29)24(27)30)22(28)14-3-10-18-19(11-14)32-12-31-18/h1-11,21,28H,12H2/b22-20-.
What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(4-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 (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108601228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).