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

C25H22ClNO6S — CID 108691997

IUPAC(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(OCCN2C(=O)C(=O)/C(=C(\O)c3cc(OC)ccc3Cl)C2c2cccs2)cc1
InChIInChI=1S/C25H22ClNO6S/c1-31-15-5-7-16(8-6-15)33-12-11-27-22(20-4-3-13-34-20)21(24(29)25(27)30)23(28)18-14-17(32-2)9-10-19(18)26/h3-10,13-14,22,28H,11-12H2,1-2H3/b23-21-
InChIKeyAHEPOVLKVMIMOR-LNVKXUELSA-N
MW499.97 g/mol
LogP4.92
Rot. Bonds8

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

(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108691997) has the molecular formula C25H22ClNO6S and a molecular weight of 499.97 g/mol. Its IUPAC name is (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108691997
Molecular FormulaC25H22ClNO6S
Molecular Weight499.97 g/mol
Exact Mass499.09
IUPAC Name(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(OCCN2C(=O)C(=O)/C(=C(\O)c3cc(OC)ccc3Cl)C2c2cccs2)cc1
InChIInChI=1S/C25H22ClNO6S/c1-31-15-5-7-16(8-6-15)33-12-11-27-22(20-4-3-13-34-20)21(24(29)25(27)30)23(28)18-14-17(32-2)9-10-19(18)26/h3-10,13-14,22,28H,11-12H2,1-2H3/b23-21-
InChIKeyAHEPOVLKVMIMOR-LNVKXUELSA-N
XLogP4.92
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691966
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588464
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624275
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 5447937
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108636181
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621883
(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624002
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1161398
(4Z)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624343
(5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 41043290
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691781
(4Z)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624232

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108691997) is (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(OCCN2C(=O)C(=O)/C(=C(\O)c3cc(OC)ccc3Cl)C2c2cccs2)cc1.
What is the InChIKey of (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is AHEPOVLKVMIMOR-LNVKXUELSA-N. The full InChI is InChI=1S/C25H22ClNO6S/c1-31-15-5-7-16(8-6-15)33-12-11-27-22(20-4-3-13-34-20)21(24(29)25(27)30)23(28)18-14-17(32-2)9-10-19(18)26/h3-10,13-14,22,28H,11-12H2,1-2H3/b23-21-.
What are the key properties of (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 499.97 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108691997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).