(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione

C26H23NO4 — CID 108594808

IUPAC(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)cc1
InChIInChI=1S/C26H23NO4/c1-3-31-21-14-12-18(13-15-21)23-22(24(28)19-9-5-4-6-10-19)25(29)26(30)27(23)20-11-7-8-17(2)16-20/h4-16,23,28H,3H2,1-2H3/b24-22+
InChIKeyNGEUOPDGWCPZNX-ZNTNEXAZSA-N
MW413.47 g/mol
LogP5.02
Rot. Bonds5

About (4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108594808) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is (4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108594808
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)cc1
InChIInChI=1S/C26H23NO4/c1-3-31-21-14-12-18(13-15-21)23-22(24(28)19-9-5-4-6-10-19)25(29)26(30)27(23)20-11-7-8-17(2)16-20/h4-16,23,28H,3H2,1-2H3/b24-22+
InChIKeyNGEUOPDGWCPZNX-ZNTNEXAZSA-N
XLogP5.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
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

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108594835
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108594850
1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3626285
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597768
4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 2878203
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597729
(5R)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 1357786
(4E)-1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108675062
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108594933
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583721
(4E)-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674419
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674431

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108594808) is (4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)cc1.
What is the InChIKey of (4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is NGEUOPDGWCPZNX-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H23NO4/c1-3-31-21-14-12-18(13-15-21)23-22(24(28)19-9-5-4-6-10-19)25(29)26(30)27(23)20-11-7-8-17(2)16-20/h4-16,23,28H,3H2,1-2H3/b24-22+.
What are the key properties of (4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 413.47 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108594808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).