(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

C24H20ClNO5S — CID 108692152

IUPAC(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2cccs2)cc1OC
InChIInChI=1S/C24H20ClNO5S/c1-30-17-9-8-14(11-18(17)31-2)13-26-21(19-7-4-10-32-19)20(23(28)24(26)29)22(27)15-5-3-6-16(25)12-15/h3-12,21,27H,13H2,1-2H3/b22-20-
InChIKeyUHKGRQOZRQGNFG-XDOYNYLZSA-N
MW469.95 g/mol
LogP5.04
Rot. Bonds6

About (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108692152) has the molecular formula C24H20ClNO5S and a molecular weight of 469.95 g/mol. Its IUPAC name is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108692152
Molecular FormulaC24H20ClNO5S
Molecular Weight469.95 g/mol
Exact Mass469.08
IUPAC Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2cccs2)cc1OC
InChIInChI=1S/C24H20ClNO5S/c1-30-17-9-8-14(11-18(17)31-2)13-26-21(19-7-4-10-32-19)20(23(28)24(26)29)22(27)15-5-3-6-16(25)12-15/h3-12,21,27H,13H2,1-2H3/b22-20-
InChIKeyUHKGRQOZRQGNFG-XDOYNYLZSA-N
XLogP5.04
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 ≤ 55.04
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)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108692151
(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108692133
(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108692121
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698063
(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108692166
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108701297
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 6086845
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624702
(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 45099981
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622405
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 6203086
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2919030

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108692152) is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2cccs2)cc1OC.
What is the InChIKey of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is UHKGRQOZRQGNFG-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H20ClNO5S/c1-30-17-9-8-14(11-18(17)31-2)13-26-21(19-7-4-10-32-19)20(23(28)24(26)29)22(27)15-5-3-6-16(25)12-15/h3-12,21,27H,13H2,1-2H3/b22-20-.
What are the key properties of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 469.95 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108692152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).