(4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione

C25H16F3NO4 — CID 108601501

IUPAC(4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)cc2F)C(c2ccc(F)cc2)/C1=C(/O)c1ccc2c(c1)CCO2
InChIInChI=1S/C25H16F3NO4/c26-16-4-1-13(2-5-16)22-21(23(30)15-3-8-20-14(11-15)9-10-33-20)24(31)25(32)29(22)19-7-6-17(27)12-18(19)28/h1-8,11-12,22,30H,9-10H2/b23-21-
InChIKeyZWKCGKJSWCDNKH-LNVKXUELSA-N
MW451.40 g/mol
LogP4.67
Rot. Bonds3

About (4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione

(4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108601501) has the molecular formula C25H16F3NO4 and a molecular weight of 451.40 g/mol. Its IUPAC name is (4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID108601501
Molecular FormulaC25H16F3NO4
Molecular Weight451.40 g/mol
Exact Mass451.10
IUPAC Name(4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)cc2F)C(c2ccc(F)cc2)/C1=C(/O)c1ccc2c(c1)CCO2
InChIInChI=1S/C25H16F3NO4/c26-16-4-1-13(2-5-16)22-21(23(30)15-3-8-20-14(11-15)9-10-33-20)24(31)25(32)29(22)19-7-6-17(27)12-18(19)28/h1-8,11-12,22,30H,9-10H2/b23-21-
InChIKeyZWKCGKJSWCDNKH-LNVKXUELSA-N
XLogP4.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 54.67
H-Bond Donors ≤ 51
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

(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1,5-bis(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108642187
(4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639617
(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-(3-fluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108637966
(4Z)-1-(2,4-difluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583138
(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 108678820
(4Z)-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 108711237
(4Z)-1-(2,4-difluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639679
(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679165
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643276
(4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108711108
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108682631

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione (CID 108601501) is (4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)cc2F)C(c2ccc(F)cc2)/C1=C(/O)c1ccc2c(c1)CCO2.
What is the InChIKey of (4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is ZWKCGKJSWCDNKH-LNVKXUELSA-N. The full InChI is InChI=1S/C25H16F3NO4/c26-16-4-1-13(2-5-16)22-21(23(30)15-3-8-20-14(11-15)9-10-33-20)24(31)25(32)29(22)19-7-6-17(27)12-18(19)28/h1-8,11-12,22,30H,9-10H2/b23-21-.
What are the key properties of (4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
(4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 451.40 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108601501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).