(4Z)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C24H20FNO4S — CID 108622043

IUPAC(4Z)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1c(C)cc(C)cc1/C(O)=C1/C(=O)C(=O)N(c2cccc(F)c2)C1c1cccs1
InChIInChI=1S/C24H20FNO4S/c1-13-10-14(2)23(30-3)17(11-13)21(27)19-20(18-8-5-9-31-18)26(24(29)22(19)28)16-7-4-6-15(25)12-16/h4-12,20,27H,1-3H3/b21-19-
InChIKeyJXFKMTAEMVAYGI-VZCXRCSSSA-N
MW437.49 g/mol
LogP5.14
Rot. Bonds4

About (4Z)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108622043) has the molecular formula C24H20FNO4S and a molecular weight of 437.49 g/mol. Its IUPAC name is (4Z)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108622043
Molecular FormulaC24H20FNO4S
Molecular Weight437.49 g/mol
Exact Mass437.11
IUPAC Name(4Z)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1c(C)cc(C)cc1/C(O)=C1/C(=O)C(=O)N(c2cccc(F)c2)C1c1cccs1
InChIInChI=1S/C24H20FNO4S/c1-13-10-14(2)23(30-3)17(11-13)21(27)19-20(18-8-5-9-31-18)26(24(29)22(19)28)16-7-4-6-15(25)12-16/h4-12,20,27H,1-3H3/b21-19-
InChIKeyJXFKMTAEMVAYGI-VZCXRCSSSA-N
XLogP5.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.14
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-(2,5-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588299
(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108586994
(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622053
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622044
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588560
(4Z)-1-(3-fluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622025
(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587764
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622057
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625273
(4Z)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588386
(4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623293
(4E)-1-(4-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618602

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108622043) is (4Z)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1c(C)cc(C)cc1/C(O)=C1/C(=O)C(=O)N(c2cccc(F)c2)C1c1cccs1.
What is the InChIKey of (4Z)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is JXFKMTAEMVAYGI-VZCXRCSSSA-N. The full InChI is InChI=1S/C24H20FNO4S/c1-13-10-14(2)23(30-3)17(11-13)21(27)19-20(18-8-5-9-31-18)26(24(29)22(19)28)16-7-4-6-15(25)12-16/h4-12,20,27H,1-3H3/b21-19-.
What are the key properties of (4Z)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 437.49 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108622043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).