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

C24H20ClNO5S — CID 108587582

IUPAC(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cc(Cl)ccc3OC)C2c2cccs2)cc1
InChIInChI=1S/C24H20ClNO5S/c1-3-31-16-9-7-15(8-10-16)26-21(19-5-4-12-32-19)20(23(28)24(26)29)22(27)17-13-14(25)6-11-18(17)30-2/h4-13,21,27H,3H2,1-2H3/b22-20-
InChIKeyUODCQPREKHKSDR-XDOYNYLZSA-N
MW469.95 g/mol
LogP5.44
Rot. Bonds6

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

(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108587582) has the molecular formula C24H20ClNO5S and a molecular weight of 469.95 g/mol. Its IUPAC name is (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108587582
Molecular FormulaC24H20ClNO5S
Molecular Weight469.95 g/mol
Exact Mass469.08
IUPAC Name(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cc(Cl)ccc3OC)C2c2cccs2)cc1
InChIInChI=1S/C24H20ClNO5S/c1-3-31-16-9-7-15(8-10-16)26-21(19-5-4-12-32-19)20(23(28)24(26)29)22(27)17-13-14(25)6-11-18(17)30-2/h4-13,21,27H,3H2,1-2H3/b22-20-
InChIKeyUODCQPREKHKSDR-XDOYNYLZSA-N
XLogP5.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.95
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108721807
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587588
(4Z)-1-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587686
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587681
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622196
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587610
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108721720
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587617
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622387
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622597
2-methylpropyl 4-[(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722068
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623414

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108587582) is (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is CCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cc(Cl)ccc3OC)C2c2cccs2)cc1.
What is the InChIKey of (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is UODCQPREKHKSDR-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H20ClNO5S/c1-3-31-16-9-7-15(8-10-16)26-21(19-5-4-12-32-19)20(23(28)24(26)29)22(27)17-13-14(25)6-11-18(17)30-2/h4-13,21,27H,3H2,1-2H3/b22-20-.
What are the key properties of (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 469.95 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108587582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).