4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

C29H29NO4 — CID 3405222

IUPAC4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(CC)cc2)cc1
InChIInChI=1S/C29H29NO4/c1-3-20-10-12-22(13-11-20)26-25(27(31)23-14-16-24(17-15-23)34-4-2)28(32)29(33)30(26)19-18-21-8-6-5-7-9-21/h5-17,26,31H,3-4,18-19H2,1-2H3
InChIKeyYBESYCNHJUJMKZ-UHFFFAOYSA-N
MW455.55 g/mol
LogP5.31
Rot. Bonds8

About 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 3405222) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID3405222
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(CC)cc2)cc1
InChIInChI=1S/C29H29NO4/c1-3-20-10-12-22(13-11-20)26-25(27(31)23-14-16-24(17-15-23)34-4-2)28(32)29(33)30(26)19-18-21-8-6-5-7-9-21/h5-17,26,31H,3-4,18-19H2,1-2H3
InChIKeyYBESYCNHJUJMKZ-UHFFFAOYSA-N
XLogP5.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-5-(4-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108635725
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 6262650
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108649539
(4Z)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
CID 108694898
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 1033028
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 3389374
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108707012
5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3470031
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 25399821
(4Z)-1-butyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640476
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 7421441
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3389376

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 3405222) is 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(CC)cc2)cc1.
What is the InChIKey of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is YBESYCNHJUJMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4/c1-3-20-10-12-22(13-11-20)26-25(27(31)23-14-16-24(17-15-23)34-4-2)28(32)29(33)30(26)19-18-21-8-6-5-7-9-21/h5-17,26,31H,3-4,18-19H2,1-2H3.
What are the key properties of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 455.55 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3405222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).