(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C24H19F2NO4S — CID 108587373

IUPAC(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2cccs2)cc1
InChIInChI=1S/C24H19F2NO4S/c1-13(2)31-16-8-5-14(6-9-16)22(28)20-21(19-4-3-11-32-19)27(24(30)23(20)29)15-7-10-17(25)18(26)12-15/h3-13,21,28H,1-2H3/b22-20-
InChIKeyLGYTVNWWRZSQNX-XDOYNYLZSA-N
MW455.48 g/mol
LogP5.44
Rot. Bonds5

About (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108587373) has the molecular formula C24H19F2NO4S and a molecular weight of 455.48 g/mol. Its IUPAC name is (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108587373
Molecular FormulaC24H19F2NO4S
Molecular Weight455.48 g/mol
Exact Mass455.10
IUPAC Name(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2cccs2)cc1
InChIInChI=1S/C24H19F2NO4S/c1-13(2)31-16-8-5-14(6-9-16)22(28)20-21(19-4-3-11-32-19)27(24(30)23(20)29)15-7-10-17(25)18(26)12-15/h3-13,21,28H,1-2H3/b22-20-
InChIKeyLGYTVNWWRZSQNX-XDOYNYLZSA-N
XLogP5.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.44
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)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587982
(4Z)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588243
(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1323990
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622159
(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587320
(4Z)-1-(3-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671639
(4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622212
(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108723042
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624310
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622151
(4Z)-1-butyl-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624226
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108599140

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108587373) is (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2cccs2)cc1.
What is the InChIKey of (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is LGYTVNWWRZSQNX-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H19F2NO4S/c1-13(2)31-16-8-5-14(6-9-16)22(28)20-21(19-4-3-11-32-19)27(24(30)23(20)29)15-7-10-17(25)18(26)12-15/h3-13,21,28H,1-2H3/b22-20-.
What are the key properties of (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 455.48 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108587373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).