(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione

C23H21N3O3 — CID 1155695

IUPAC(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccccc2)C1=C(O)c1ccccc1
InChIInChI=1S/C23H21N3O3/c27-21(18-10-5-2-6-11-18)19-20(17-8-3-1-4-9-17)26(23(29)22(19)28)14-7-13-25-15-12-24-16-25/h1-6,8-12,15-16,20,27H,7,13-14H2/t20-/m0/s1
InChIKeyUSXDVGXLSJKKBV-FQEVSTJZSA-N
MW387.44 g/mol
LogP3.40
Rot. Bonds6

About (5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione

(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 1155695) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is (5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID1155695
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccccc2)C1=C(O)c1ccccc1
InChIInChI=1S/C23H21N3O3/c27-21(18-10-5-2-6-11-18)19-20(17-8-3-1-4-9-17)26(23(29)22(19)28)14-7-13-25-15-12-24-16-25/h1-6,8-12,15-16,20,27H,7,13-14H2/t20-/m0/s1
InChIKeyUSXDVGXLSJKKBV-FQEVSTJZSA-N
XLogP3.40
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.40
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

(5R)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1312264
(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-naphthalen-2-ylpyrrolidine-2,3-dione
CID 71514901
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
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 2910511
(4E)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6168027
(4E,5S)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5447595
5-(3-chlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3253812
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 5447605
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7182567
(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 98323158

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione (CID 1155695) is (5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccccc2)C1=C(O)c1ccccc1.
What is the InChIKey of (5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is USXDVGXLSJKKBV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21N3O3/c27-21(18-10-5-2-6-11-18)19-20(17-8-3-1-4-9-17)26(23(29)22(19)28)14-7-13-25-15-12-24-16-25/h1-6,8-12,15-16,20,27H,7,13-14H2/t20-/m0/s1.
What are the key properties of (5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione?
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 387.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 1155695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).