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

C29H22ClNO5S — CID 108721807

IUPAC(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1/C(=O)C(=O)N(c2ccc(OCc3ccccc3)cc2)C1c1cccs1
InChIInChI=1S/C29H22ClNO5S/c1-35-23-14-9-19(30)16-22(23)27(32)25-26(24-8-5-15-37-24)31(29(34)28(25)33)20-10-12-21(13-11-20)36-17-18-6-3-2-4-7-18/h2-16,26,32H,17H2,1H3/b27-25-
InChIKeySZQIVKOYTZQIDU-RFBIWTDZSA-N
MW532.02 g/mol
LogP6.62
Rot. Bonds7

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

(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108721807) has the molecular formula C29H22ClNO5S and a molecular weight of 532.02 g/mol. Its IUPAC name is (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108721807
Molecular FormulaC29H22ClNO5S
Molecular Weight532.02 g/mol
Exact Mass531.09
IUPAC Name(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1/C(=O)C(=O)N(c2ccc(OCc3ccccc3)cc2)C1c1cccs1
InChIInChI=1S/C29H22ClNO5S/c1-35-23-14-9-19(30)16-22(23)27(32)25-26(24-8-5-15-37-24)31(29(34)28(25)33)20-10-12-21(13-11-20)36-17-18-6-3-2-4-7-18/h2-16,26,32H,17H2,1H3/b27-25-
InChIKeySZQIVKOYTZQIDU-RFBIWTDZSA-N
XLogP6.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 56.62
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'}

Analyze (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587582
(4Z)-1-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587686
(4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108721886
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622196
(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-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622387
(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-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623414
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622597
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108721853
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587588
2-methylpropyl 4-[(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722068

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108721807) is (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(Cl)cc1/C(O)=C1/C(=O)C(=O)N(c2ccc(OCc3ccccc3)cc2)C1c1cccs1.
What is the InChIKey of (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is SZQIVKOYTZQIDU-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H22ClNO5S/c1-35-23-14-9-19(30)16-22(23)27(32)25-26(24-8-5-15-37-24)31(29(34)28(25)33)20-10-12-21(13-11-20)36-17-18-6-3-2-4-7-18/h2-16,26,32H,17H2,1H3/b27-25-.
What are the key properties of (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 532.02 g/mol, XLogP of 6.62, 7 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-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108721807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).