1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

C27H25NO4 — CID 3389376

IUPAC1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccc(C)cc2)cc1
InChIInChI=1S/C27H25NO4/c1-3-32-22-15-13-21(14-16-22)25(29)23-24(20-11-9-18(2)10-12-20)28(27(31)26(23)30)17-19-7-5-4-6-8-19/h4-16,24,29H,3,17H2,1-2H3
InChIKeyIUMIKGMYTQYULJ-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.02
Rot. Bonds6

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

1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 3389376) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID3389376
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccc(C)cc2)cc1
InChIInChI=1S/C27H25NO4/c1-3-32-22-15-13-21(14-16-22)25(29)23-24(20-11-9-18(2)10-12-20)28(27(31)26(23)30)17-19-7-5-4-6-8-19/h4-16,24,29H,3,17H2,1-2H3
InChIKeyIUMIKGMYTQYULJ-UHFFFAOYSA-N
XLogP5.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.02
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

1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 3389374
(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689286
1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2891265
methyl 4-[(2R)-1-benzyl-3-[(4-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1310707
1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 3378057
(4E,5S)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98166689
ethyl 4-[[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708214
1-benzyl-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3389486
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione
CID 1071517
(5S)-1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 27304865
(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689287
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599544

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 3389376) is 1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccc(C)cc2)cc1.
What is the InChIKey of 1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is IUMIKGMYTQYULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-3-32-22-15-13-21(14-16-22)25(29)23-24(20-11-9-18(2)10-12-20)28(27(31)26(23)30)17-19-7-5-4-6-8-19/h4-16,24,29H,3,17H2,1-2H3.
What are the key properties of 1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 427.50 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3389376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).