(4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-2-yl)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione

C22H20N4O3 — CID 71498299

IUPAC(4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-2-yl)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCc2ncc[nH]2)C(c2ccccn2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C22H20N4O3/c27-20(15-7-2-1-3-8-15)18-19(16-9-4-5-11-23-16)26(22(29)21(18)28)14-6-10-17-24-12-13-25-17/h1-5,7-9,11-13,19,27H,6,10,14H2,(H,24,25)/b20-18+
InChIKeyZVURWLCTANVQKW-CZIZESTLSA-N
MW388.43 g/mol
LogP2.86
Rot. Bonds6

About (4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-2-yl)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-2-yl)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 71498299) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is (4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-2-yl)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-2-yl)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID71498299
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name(4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-2-yl)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCc2ncc[nH]2)C(c2ccccn2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C22H20N4O3/c27-20(15-7-2-1-3-8-15)18-19(16-9-4-5-11-23-16)26(22(29)21(18)28)14-6-10-17-24-12-13-25-17/h1-5,7-9,11-13,19,27H,6,10,14H2,(H,24,25)/b20-18+
InChIKeyZVURWLCTANVQKW-CZIZESTLSA-N
XLogP2.86
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-2-yl)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-2-yl)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 71498299) is (4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-2-yl)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-2-yl)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-2-yl)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(CCCc2ncc[nH]2)C(c2ccccn2)/C1=C(\O)c1ccccc1.
What is the InChIKey of (4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-2-yl)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is ZVURWLCTANVQKW-CZIZESTLSA-N. The full InChI is InChI=1S/C22H20N4O3/c27-20(15-7-2-1-3-8-15)18-19(16-9-4-5-11-23-16)26(22(29)21(18)28)14-6-10-17-24-12-13-25-17/h1-5,7-9,11-13,19,27H,6,10,14H2,(H,24,25)/b20-18+.
What are the key properties of (4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-2-yl)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-2-yl)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 388.43 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-2-yl)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 71498299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).