(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C28H19Cl2NO4S — CID 108721853

IUPAC(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(OCc3ccccc3)cc2)C(c2cccs2)/C1=C(/O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H19Cl2NO4S/c29-21-13-8-18(15-22(21)30)26(32)24-25(23-7-4-14-36-23)31(28(34)27(24)33)19-9-11-20(12-10-19)35-16-17-5-2-1-3-6-17/h1-15,25,32H,16H2/b26-24-
InChIKeyIONLADYMLWKWGE-LCUIJRPUSA-N
MW536.44 g/mol
LogP7.26
Rot. Bonds6

About (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108721853) has the molecular formula C28H19Cl2NO4S and a molecular weight of 536.44 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108721853
Molecular FormulaC28H19Cl2NO4S
Molecular Weight536.44 g/mol
Exact Mass535.04
IUPAC Name(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(OCc3ccccc3)cc2)C(c2cccs2)/C1=C(/O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H19Cl2NO4S/c29-21-13-8-18(15-22(21)30)26(32)24-25(23-7-4-14-36-23)31(28(34)27(24)33)19-9-11-20(12-10-19)35-16-17-5-2-1-3-6-17/h1-15,25,32H,16H2/b26-24-
InChIKeyIONLADYMLWKWGE-LCUIJRPUSA-N
XLogP7.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.44
LogP ≤ 57.26
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)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108721886
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108721847
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108721807
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587617
4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile
CID 108623397
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622418
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587889
(4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108586956
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587681
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723112
4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108671715
(4Z)-1-(4-chlorophenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587704

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108721853) is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(OCc3ccccc3)cc2)C(c2cccs2)/C1=C(/O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is IONLADYMLWKWGE-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H19Cl2NO4S/c29-21-13-8-18(15-22(21)30)26(32)24-25(23-7-4-14-36-23)31(28(34)27(24)33)19-9-11-20(12-10-19)35-16-17-5-2-1-3-6-17/h1-15,25,32H,16H2/b26-24-.
What are the key properties of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 536.44 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108721853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).