(4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenylpyrrolidine-2,3-dione

C25H17F2NO5 — CID 108639617

IUPAC(4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)cc2F)C(c2ccccc2)/C1=C(/O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H17F2NO5/c26-16-7-8-18(17(27)13-16)28-22(14-4-2-1-3-5-14)21(24(30)25(28)31)23(29)15-6-9-19-20(12-15)33-11-10-32-19/h1-9,12-13,22,29H,10-11H2/b23-21-
InChIKeyDCVVLQUUOXPGTM-LNVKXUELSA-N
MW449.41 g/mol
LogP4.36
Rot. Bonds3

About (4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenylpyrrolidine-2,3-dione

(4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108639617) has the molecular formula C25H17F2NO5 and a molecular weight of 449.41 g/mol. Its IUPAC name is (4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108639617
Molecular FormulaC25H17F2NO5
Molecular Weight449.41 g/mol
Exact Mass449.11
IUPAC Name(4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)cc2F)C(c2ccccc2)/C1=C(/O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H17F2NO5/c26-16-7-8-18(17(27)13-16)28-22(14-4-2-1-3-5-14)21(24(30)25(28)31)23(29)15-6-9-19-20(12-15)33-11-10-32-19/h1-9,12-13,22,29H,10-11H2/b23-21-
InChIKeyDCVVLQUUOXPGTM-LNVKXUELSA-N
XLogP4.36
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.36
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

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583124
(4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601501
(4Z)-1-(2,4-difluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639679
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639652
(4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639650
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,5-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583211
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582728
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638470
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639613
(4E)-1-(2,4-difluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108583074
(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639664
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711786

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108639617) is (4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)cc2F)C(c2ccccc2)/C1=C(/O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is DCVVLQUUOXPGTM-LNVKXUELSA-N. The full InChI is InChI=1S/C25H17F2NO5/c26-16-7-8-18(17(27)13-16)28-22(14-4-2-1-3-5-14)21(24(30)25(28)31)23(29)15-6-9-19-20(12-15)33-11-10-32-19/h1-9,12-13,22,29H,10-11H2/b23-21-.
What are the key properties of (4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 449.41 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108639617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).