(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C23H17Cl2NO5S — CID 108661891

IUPAC(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3O)C2c2sccc2C)cc1Cl
InChIInChI=1S/C23H17Cl2NO5S/c1-11-7-8-32-22(11)18-17(19(28)12-9-13(24)21(31-2)14(25)10-12)20(29)23(30)26(18)15-5-3-4-6-16(15)27/h3-10,18,27-28H,1-2H3/b19-17-
InChIKeyCFQZXNTWZTXWMG-ZPHPHTNESA-N
MW490.36 g/mol
LogP5.70
Rot. Bonds4

About (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108661891) has the molecular formula C23H17Cl2NO5S and a molecular weight of 490.36 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108661891
Molecular FormulaC23H17Cl2NO5S
Molecular Weight490.36 g/mol
Exact Mass489.02
IUPAC Name(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3O)C2c2sccc2C)cc1Cl
InChIInChI=1S/C23H17Cl2NO5S/c1-11-7-8-32-22(11)18-17(19(28)12-9-13(24)21(31-2)14(25)10-12)20(29)23(30)26(18)15-5-3-4-6-16(15)27/h3-10,18,27-28H,1-2H3/b19-17-
InChIKeyCFQZXNTWZTXWMG-ZPHPHTNESA-N
XLogP5.70
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.36
LogP ≤ 55.70
H-Bond Donors ≤ 52
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-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610447
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618786
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575835
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661903
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108616885
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662144
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662168
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661890
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661864
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661858
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610462
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610588

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108661891) is (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is COc1c(Cl)cc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3O)C2c2sccc2C)cc1Cl.
What is the InChIKey of (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is CFQZXNTWZTXWMG-ZPHPHTNESA-N. The full InChI is InChI=1S/C23H17Cl2NO5S/c1-11-7-8-32-22(11)18-17(19(28)12-9-13(24)21(31-2)14(25)10-12)20(29)23(30)26(18)15-5-3-4-6-16(15)27/h3-10,18,27-28H,1-2H3/b19-17-.
What are the key properties of (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 490.36 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108661891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).