(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C22H15ClFNO3S — CID 108661644

IUPAC(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccsc1C1/C(=C(/O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1cccc(F)c1
InChIInChI=1S/C22H15ClFNO3S/c1-12-9-10-29-21(12)18-17(19(26)13-5-7-14(23)8-6-13)20(27)22(28)25(18)16-4-2-3-15(24)11-16/h2-11,18,26H,1H3/b19-17-
InChIKeyOJDKIDMBBJVVBY-ZPHPHTNESA-N
MW427.88 g/mol
LogP5.48
Rot. Bonds3

About (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108661644) has the molecular formula C22H15ClFNO3S and a molecular weight of 427.88 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108661644
Molecular FormulaC22H15ClFNO3S
Molecular Weight427.88 g/mol
Exact Mass427.04
IUPAC Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccsc1C1/C(=C(/O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1cccc(F)c1
InChIInChI=1S/C22H15ClFNO3S/c1-12-9-10-29-21(12)18-17(19(26)13-5-7-14(23)8-6-13)20(27)22(28)25(18)16-4-2-3-15(24)11-16/h2-11,18,26H,1H3/b19-17-
InChIKeyOJDKIDMBBJVVBY-ZPHPHTNESA-N
XLogP5.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.88
LogP ≤ 55.48
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-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610713
(4Z)-1-(3-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661628
(4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610723
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610286
(4E)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600008
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610648
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610682
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687198
(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610715
(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610376
(4E)-1-(3-chlorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610739
(4Z)-1-(3,4-dimethylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610528

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108661644) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is Cc1ccsc1C1/C(=C(/O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1cccc(F)c1.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is OJDKIDMBBJVVBY-ZPHPHTNESA-N. The full InChI is InChI=1S/C22H15ClFNO3S/c1-12-9-10-29-21(12)18-17(19(26)13-5-7-14(23)8-6-13)20(27)22(28)25(18)16-4-2-3-15(24)11-16/h2-11,18,26H,1H3/b19-17-.
What are the key properties of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 427.88 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108661644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).