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

C26H24ClNO7S — CID 108691966

IUPAC(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(OCCN2C(=O)C(=O)/C(=C(\O)c3cc(Cl)c(OC)cc3OC)C2c2cccs2)cc1
InChIInChI=1S/C26H24ClNO7S/c1-32-15-6-8-16(9-7-15)35-11-10-28-23(21-5-4-12-36-21)22(25(30)26(28)31)24(29)17-13-18(27)20(34-3)14-19(17)33-2/h4-9,12-14,23,29H,10-11H2,1-3H3/b24-22-
InChIKeyJPHVJHCBYMRFEB-GYHWCHFESA-N
MW530.00 g/mol
LogP4.93
Rot. Bonds9

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

(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108691966) has the molecular formula C26H24ClNO7S and a molecular weight of 530.00 g/mol. Its IUPAC name is (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108691966
Molecular FormulaC26H24ClNO7S
Molecular Weight530.00 g/mol
Exact Mass529.10
IUPAC Name(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(OCCN2C(=O)C(=O)/C(=C(\O)c3cc(Cl)c(OC)cc3OC)C2c2cccs2)cc1
InChIInChI=1S/C26H24ClNO7S/c1-32-15-6-8-16(9-7-15)35-11-10-28-23(21-5-4-12-36-21)22(25(30)26(28)31)24(29)17-13-18(27)20(34-3)14-19(17)33-2/h4-9,12-14,23,29H,10-11H2,1-3H3/b24-22-
InChIKeyJPHVJHCBYMRFEB-GYHWCHFESA-N
XLogP4.93
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.00
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691997
(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624002
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624074
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624275
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621883
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621874
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624350
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108697424
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108578521
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1161398
(4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622019
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 5447937

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108691966) is (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(OCCN2C(=O)C(=O)/C(=C(\O)c3cc(Cl)c(OC)cc3OC)C2c2cccs2)cc1.
What is the InChIKey of (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is JPHVJHCBYMRFEB-GYHWCHFESA-N. The full InChI is InChI=1S/C26H24ClNO7S/c1-32-15-6-8-16(9-7-15)35-11-10-28-23(21-5-4-12-36-21)22(25(30)26(28)31)24(29)17-13-18(27)20(34-3)14-19(17)33-2/h4-9,12-14,23,29H,10-11H2,1-3H3/b24-22-.
What are the key properties of (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 530.00 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108691966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).