(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-naphthalen-2-ylpyrrolidine-2,3-dione

C27H23N3O3 — CID 71514901

IUPAC(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-naphthalen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(c2ccc3ccccc3c2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C27H23N3O3/c31-25(20-8-2-1-3-9-20)23-24(22-12-11-19-7-4-5-10-21(19)17-22)30(27(33)26(23)32)15-6-14-29-16-13-28-18-29/h1-5,7-13,16-18,24,31H,6,14-15H2/b25-23+
InChIKeyZJJMVFYEAPFZOP-WJTDDFOZSA-N
MW437.50 g/mol
LogP4.55
Rot. Bonds6

About (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-naphthalen-2-ylpyrrolidine-2,3-dione

(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-naphthalen-2-ylpyrrolidine-2,3-dione (PubChem CID 71514901) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-naphthalen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-naphthalen-2-ylpyrrolidine-2,3-dione
PubChem CID71514901
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-naphthalen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(c2ccc3ccccc3c2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C27H23N3O3/c31-25(20-8-2-1-3-9-20)23-24(22-12-11-19-7-4-5-10-21(19)17-22)30(27(33)26(23)32)15-6-14-29-16-13-28-18-29/h1-5,7-13,16-18,24,31H,6,14-15H2/b25-23+
InChIKeyZJJMVFYEAPFZOP-WJTDDFOZSA-N
XLogP4.55
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
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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Related Compounds

(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 1155695
(5R)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1312264
(4E)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6168027
(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 98323158
5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3730553
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 2881884
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 6548410
(4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98375356
5-(3-chlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3253812
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 4630021
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5447682
4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 4628474

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-naphthalen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-naphthalen-2-ylpyrrolidine-2,3-dione (CID 71514901) is (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-naphthalen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-naphthalen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-naphthalen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(CCCn2ccnc2)C(c2ccc3ccccc3c2)/C1=C(\O)c1ccccc1.
What is the InChIKey of (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-naphthalen-2-ylpyrrolidine-2,3-dione?
The InChIKey is ZJJMVFYEAPFZOP-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H23N3O3/c31-25(20-8-2-1-3-9-20)23-24(22-12-11-19-7-4-5-10-21(19)17-22)30(27(33)26(23)32)15-6-14-29-16-13-28-18-29/h1-5,7-13,16-18,24,31H,6,14-15H2/b25-23+.
What are the key properties of (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-naphthalen-2-ylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-naphthalen-2-ylpyrrolidine-2,3-dione has a molecular weight of 437.50 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-naphthalen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 71514901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).