(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C22H14Cl2FNO4S — CID 108622053

IUPAC(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(/C(O)=C2/C(=O)C(=O)N(c3cccc(F)c3)C2c2cccs2)cc1Cl
InChIInChI=1S/C22H14Cl2FNO4S/c1-30-21-14(23)8-11(9-15(21)24)19(27)17-18(16-6-3-7-31-16)26(22(29)20(17)28)13-5-2-4-12(25)10-13/h2-10,18,27H,1H3/b19-17-
InChIKeyKSFFEVRVONMQQR-ZPHPHTNESA-N
MW478.33 g/mol
LogP5.83
Rot. Bonds4

About (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108622053) has the molecular formula C22H14Cl2FNO4S and a molecular weight of 478.33 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108622053
Molecular FormulaC22H14Cl2FNO4S
Molecular Weight478.33 g/mol
Exact Mass477.00
IUPAC Name(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(/C(O)=C2/C(=O)C(=O)N(c3cccc(F)c3)C2c2cccs2)cc1Cl
InChIInChI=1S/C22H14Cl2FNO4S/c1-30-21-14(23)8-11(9-15(21)24)19(27)17-18(16-6-3-7-31-16)26(22(29)20(17)28)13-5-2-4-12(25)10-13/h2-10,18,27H,1H3/b19-17-
InChIKeyKSFFEVRVONMQQR-ZPHPHTNESA-N
XLogP5.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.33
LogP ≤ 55.83
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

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622044
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622057
(4Z)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622043
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625219
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622156
(4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588270
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622939
(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624139
(4Z)-1-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671666
(4Z)-1-(3-fluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622025
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-bromophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671703
(4Z)-1-(3-chlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587783

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108622053) is (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1c(Cl)cc(/C(O)=C2/C(=O)C(=O)N(c3cccc(F)c3)C2c2cccs2)cc1Cl.
What is the InChIKey of (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is KSFFEVRVONMQQR-ZPHPHTNESA-N. The full InChI is InChI=1S/C22H14Cl2FNO4S/c1-30-21-14(23)8-11(9-15(21)24)19(27)17-18(16-6-3-7-31-16)26(22(29)20(17)28)13-5-2-4-12(25)10-13/h2-10,18,27H,1H3/b19-17-.
What are the key properties of (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 478.33 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108622053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).