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

C24H21NO5S — CID 108623114

IUPAC(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3OC)C2c2cccs2)cc1
InChIInChI=1S/C24H21NO5S/c1-3-30-16-12-10-15(11-13-16)22(26)20-21(19-9-6-14-31-19)25(24(28)23(20)27)17-7-4-5-8-18(17)29-2/h4-14,21,26H,3H2,1-2H3/b22-20-
InChIKeyTUHVTJCOSCGOFU-XDOYNYLZSA-N
MW435.50 g/mol
LogP4.78
Rot. Bonds6

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

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108623114) has the molecular formula C24H21NO5S and a molecular weight of 435.50 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108623114
Molecular FormulaC24H21NO5S
Molecular Weight435.50 g/mol
Exact Mass435.11
IUPAC Name(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3OC)C2c2cccs2)cc1
InChIInChI=1S/C24H21NO5S/c1-3-30-16-12-10-15(11-13-16)22(26)20-21(19-9-6-14-31-19)25(24(28)23(20)27)17-7-4-5-8-18(17)29-2/h4-14,21,26H,3H2,1-2H3/b22-20-
InChIKeyTUHVTJCOSCGOFU-XDOYNYLZSA-N
XLogP4.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.78
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'}

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Related Compounds

(4Z)-1-(2,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588239
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623074
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622418
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623125
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623136
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623464
4-[(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108671757
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622475
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623413
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587582
methyl 2-[4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 2918809
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108586922

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108623114) is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3OC)C2c2cccs2)cc1.
What is the InChIKey of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is TUHVTJCOSCGOFU-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H21NO5S/c1-3-30-16-12-10-15(11-13-16)22(26)20-21(19-9-6-14-31-19)25(24(28)23(20)27)17-7-4-5-8-18(17)29-2/h4-14,21,26H,3H2,1-2H3/b22-20-.
What are the key properties of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 435.50 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108623114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).