(4E)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione

C18H14ClNO3 — CID 57394429

IUPAC(4E)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
SMILESCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1cccc(Cl)c1
InChIInChI=1S/C18H14ClNO3/c1-20-15(12-8-5-9-13(19)10-12)14(17(22)18(20)23)16(21)11-6-3-2-4-7-11/h2-10,15,21H,1H3/b16-14+
InChIKeyXHYUOAOTVJROGP-JQIJEIRASA-N
MW327.77 g/mol
LogP3.39
Rot. Bonds2

About (4E)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione

(4E)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione (PubChem CID 57394429) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is (4E)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
PubChem CID57394429
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name(4E)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
SMILESCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1cccc(Cl)c1
InChIInChI=1S/C18H14ClNO3/c1-20-15(12-8-5-9-13(19)10-12)14(17(22)18(20)23)16(21)11-6-3-2-4-7-11/h2-10,15,21H,1H3/b16-14+
InChIKeyXHYUOAOTVJROGP-JQIJEIRASA-N
XLogP3.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione (CID 57394429) is (4E)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione is CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1cccc(Cl)c1.
What is the InChIKey of (4E)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione?
The InChIKey is XHYUOAOTVJROGP-JQIJEIRASA-N. The full InChI is InChI=1S/C18H14ClNO3/c1-20-15(12-8-5-9-13(19)10-12)14(17(22)18(20)23)16(21)11-6-3-2-4-7-11/h2-10,15,21H,1H3/b16-14+.
What are the key properties of (4E)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione?
(4E)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione has a molecular weight of 327.77 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione is sourced from PubChem (CID 57394429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).