(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C23H27NO6S — CID 108661454

IUPAC(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)C2c2sccc2C)c(OCC)c1
InChIInChI=1S/C23H27NO6S/c1-5-29-15-7-8-16(17(13-15)30-6-2)20(25)18-19(22-14(3)9-12-31-22)24(10-11-28-4)23(27)21(18)26/h7-9,12-13,19,25H,5-6,10-11H2,1-4H3/b20-18+
InChIKeyNBCWZNKYUZWVSZ-CZIZESTLSA-N
MW445.54 g/mol
LogP3.92
Rot. Bonds9

About (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108661454) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108661454
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)C2c2sccc2C)c(OCC)c1
InChIInChI=1S/C23H27NO6S/c1-5-29-15-7-8-16(17(13-15)30-6-2)20(25)18-19(22-14(3)9-12-31-22)24(10-11-28-4)23(27)21(18)26/h7-9,12-13,19,25H,5-6,10-11H2,1-4H3/b20-18+
InChIKeyNBCWZNKYUZWVSZ-CZIZESTLSA-N
XLogP3.92
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.92
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

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661438
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621883
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618348
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108588741
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108661560
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108661526
5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3147677
(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 40504367
(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624203
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661470
(4E,5S)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98345671
5-(2-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3147678

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108661454) is (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)C2c2sccc2C)c(OCC)c1.
What is the InChIKey of (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is NBCWZNKYUZWVSZ-CZIZESTLSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-5-29-15-7-8-16(17(13-15)30-6-2)20(25)18-19(22-14(3)9-12-31-22)24(10-11-28-4)23(27)21(18)26/h7-9,12-13,19,25H,5-6,10-11H2,1-4H3/b20-18+.
What are the key properties of (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 445.54 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108661454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).