(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione

C28H27NO5 — CID 108596160

IUPAC(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(\O)c3ccc(OCC)c(C)c3)C(=O)C(=O)N2c2ccccc2)c1
InChIInChI=1S/C28H27NO5/c1-4-33-22-13-9-10-19(17-22)25-24(26(30)20-14-15-23(34-5-2)18(3)16-20)27(31)28(32)29(25)21-11-7-6-8-12-21/h6-17,25,30H,4-5H2,1-3H3/b26-24+
InChIKeyTYVIXFIKDLHOJE-SHHOIMCASA-N
MW457.53 g/mol
LogP5.42
Rot. Bonds7

About (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione

(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 108596160) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
PubChem CID108596160
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(\O)c3ccc(OCC)c(C)c3)C(=O)C(=O)N2c2ccccc2)c1
InChIInChI=1S/C28H27NO5/c1-4-33-22-13-9-10-19(17-22)25-24(26(30)20-14-15-23(34-5-2)18(3)16-20)27(31)28(32)29(25)21-11-7-6-8-12-21/h6-17,25,30H,4-5H2,1-3H3/b26-24+
InChIKeyTYVIXFIKDLHOJE-SHHOIMCASA-N
XLogP5.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108597699
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596112
(4E)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108717179
(4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108596248
(4E)-1,5-bis(3-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108675453
(4E)-1-(4-chlorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108676038
(4Z)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108700550
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108712015
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618647
(4E)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108675862
(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721441
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108596293

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione (CID 108596160) is (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(\O)c3ccc(OCC)c(C)c3)C(=O)C(=O)N2c2ccccc2)c1.
What is the InChIKey of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The InChIKey is TYVIXFIKDLHOJE-SHHOIMCASA-N. The full InChI is InChI=1S/C28H27NO5/c1-4-33-22-13-9-10-19(17-22)25-24(26(30)20-14-15-23(34-5-2)18(3)16-20)27(31)28(32)29(25)21-11-7-6-8-12-21/h6-17,25,30H,4-5H2,1-3H3/b26-24+.
What are the key properties of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 457.53 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108596160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).