(4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C23H17ClFNO3S — CID 108599835

IUPAC(4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2ccc(Cl)cc2)ccc1F
InChIInChI=1S/C23H17ClFNO3S/c1-13-11-15(6-9-18(13)25)21(27)19-20(14-4-7-16(24)8-5-14)26(23(29)22(19)28)12-17-3-2-10-30-17/h2-11,20,27H,12H2,1H3/b21-19-
InChIKeyZFULPHAIDNKYIE-VZCXRCSSSA-N
MW441.91 g/mol
LogP5.47
Rot. Bonds4

About (4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108599835) has the molecular formula C23H17ClFNO3S and a molecular weight of 441.91 g/mol. Its IUPAC name is (4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108599835
Molecular FormulaC23H17ClFNO3S
Molecular Weight441.91 g/mol
Exact Mass441.06
IUPAC Name(4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2ccc(Cl)cc2)ccc1F
InChIInChI=1S/C23H17ClFNO3S/c1-13-11-15(6-9-18(13)25)21(27)19-20(14-4-7-16(24)8-5-14)26(23(29)22(19)28)12-17-3-2-10-30-17/h2-11,20,27H,12H2,1H3/b21-19-
InChIKeyZFULPHAIDNKYIE-VZCXRCSSSA-N
XLogP5.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.91
LogP ≤ 55.47
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-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108641831
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621815
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023692
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108599858
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108644317
(4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108599800
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108599823
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023657
(4E)-5-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023689
(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023803
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108641829
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023671

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108599835) is (4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2ccc(Cl)cc2)ccc1F.
What is the InChIKey of (4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is ZFULPHAIDNKYIE-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H17ClFNO3S/c1-13-11-15(6-9-18(13)25)21(27)19-20(14-4-7-16(24)8-5-14)26(23(29)22(19)28)12-17-3-2-10-30-17/h2-11,20,27H,12H2,1H3/b21-19-.
What are the key properties of (4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 441.91 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108599835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).