(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

C25H19FN2O5 — CID 108642794

IUPAC(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccn2)C(c2ccc(F)cc2)/C1=C(/O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H19FN2O5/c26-17-7-4-15(5-8-17)22-21(23(29)16-6-9-19-20(13-16)33-12-11-32-19)24(30)25(31)28(22)14-18-3-1-2-10-27-18/h1-10,13,22,29H,11-12,14H2/b23-21-
InChIKeyQLATYRFGPAXBTG-LNVKXUELSA-N
MW446.43 g/mol
LogP3.61
Rot. Bonds4

About (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108642794) has the molecular formula C25H19FN2O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108642794
Molecular FormulaC25H19FN2O5
Molecular Weight446.43 g/mol
Exact Mass446.13
IUPAC Name(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccn2)C(c2ccc(F)cc2)/C1=C(/O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H19FN2O5/c26-17-7-4-15(5-8-17)22-21(23(29)16-6-9-19-20(13-16)33-12-11-32-19)24(30)25(31)28(22)14-18-3-1-2-10-27-18/h1-10,13,22,29H,11-12,14H2/b23-21-
InChIKeyQLATYRFGPAXBTG-LNVKXUELSA-N
XLogP3.61
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702404
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635325
(4E)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600256
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108581429
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576536
(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108634351
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628387
1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3818774
1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
CID 5208242
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6135924
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645343
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108627346

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108642794) is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccccn2)C(c2ccc(F)cc2)/C1=C(/O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is QLATYRFGPAXBTG-LNVKXUELSA-N. The full InChI is InChI=1S/C25H19FN2O5/c26-17-7-4-15(5-8-17)22-21(23(29)16-6-9-19-20(13-16)33-12-11-32-19)24(30)25(31)28(22)14-18-3-1-2-10-27-18/h1-10,13,22,29H,11-12,14H2/b23-21-.
What are the key properties of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 446.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108642794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).