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

C23H25NO4 — CID 6143740

IUPAC(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CC(C)O)cc1
InChIInChI=1S/C23H25NO4/c1-4-16-7-11-17(12-8-16)20-19(21(26)18-9-5-14(2)6-10-18)22(27)23(28)24(20)13-15(3)25/h5-12,15,20,25-26H,4,13H2,1-3H3/b21-19+
InChIKeyQBRCFZXRHBUHID-XUTLUUPISA-N
MW379.46 g/mol
LogP3.36
Rot. Bonds5

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

(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione (PubChem CID 6143740) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
PubChem CID6143740
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CC(C)O)cc1
InChIInChI=1S/C23H25NO4/c1-4-16-7-11-17(12-8-16)20-19(21(26)18-9-5-14(2)6-10-18)22(27)23(28)24(20)13-15(3)25/h5-12,15,20,25-26H,4,13H2,1-3H3/b21-19+
InChIKeyQBRCFZXRHBUHID-XUTLUUPISA-N
XLogP3.36
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione (CID 6143740) is (4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CC(C)O)cc1.
What is the InChIKey of (4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione?
The InChIKey is QBRCFZXRHBUHID-XUTLUUPISA-N. The full InChI is InChI=1S/C23H25NO4/c1-4-16-7-11-17(12-8-16)20-19(21(26)18-9-5-14(2)6-10-18)22(27)23(28)24(20)13-15(3)25/h5-12,15,20,25-26H,4,13H2,1-3H3/b21-19+.
What are the key properties of (4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione?
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione has a molecular weight of 379.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6143740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).