(4Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione

C19H16FNO3 — CID 87151884

IUPAC(4Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
SMILESCN1C/C(=C(/O)c2cccc(Cc3ccc(F)cc3)c2)C(=O)C1=O
InChIInChI=1S/C19H16FNO3/c1-21-11-16(18(23)19(21)24)17(22)14-4-2-3-13(10-14)9-12-5-7-15(20)8-6-12/h2-8,10,22H,9,11H2,1H3/b17-16-
InChIKeyHCAXQTVTUIULGH-MSUUIHNZSA-N
MW325.34 g/mol
LogP2.73
Rot. Bonds3

About (4Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione

(4Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione (PubChem CID 87151884) has the molecular formula C19H16FNO3 and a molecular weight of 325.34 g/mol. Its IUPAC name is (4Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
PubChem CID87151884
Molecular FormulaC19H16FNO3
Molecular Weight325.34 g/mol
Exact Mass325.11
IUPAC Name(4Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
SMILESCN1C/C(=C(/O)c2cccc(Cc3ccc(F)cc3)c2)C(=O)C1=O
InChIInChI=1S/C19H16FNO3/c1-21-11-16(18(23)19(21)24)17(22)14-4-2-3-13(10-14)9-12-5-7-15(20)8-6-12/h2-8,10,22H,9,11H2,1H3/b17-16-
InChIKeyHCAXQTVTUIULGH-MSUUIHNZSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 52.73
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 (4Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione (CID 87151884) is (4Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione is CN1C/C(=C(/O)c2cccc(Cc3ccc(F)cc3)c2)C(=O)C1=O.
What is the InChIKey of (4Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione?
The InChIKey is HCAXQTVTUIULGH-MSUUIHNZSA-N. The full InChI is InChI=1S/C19H16FNO3/c1-21-11-16(18(23)19(21)24)17(22)14-4-2-3-13(10-14)9-12-5-7-15(20)8-6-12/h2-8,10,22H,9,11H2,1H3/b17-16-.
What are the key properties of (4Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione?
(4Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione has a molecular weight of 325.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-[(4-fluorophenyl)methyl]phenyl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione is sourced from PubChem (CID 87151884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).