(4E)-1-(3-bromo-4-methylphenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C24H17BrFNO3 — CID 6166310

IUPAC(4E)-1-(3-bromo-4-methylphenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2cccc(F)c2)cc1Br
InChIInChI=1S/C24H17BrFNO3/c1-14-10-11-18(13-19(14)25)27-21(16-8-5-9-17(26)12-16)20(23(29)24(27)30)22(28)15-6-3-2-4-7-15/h2-13,21,28H,1H3/b22-20+
InChIKeyQTMIXBAPCCHBIA-LSDHQDQOSA-N
MW466.31 g/mol
LogP5.52
Rot. Bonds3

About (4E)-1-(3-bromo-4-methylphenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(3-bromo-4-methylphenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6166310) has the molecular formula C24H17BrFNO3 and a molecular weight of 466.31 g/mol. Its IUPAC name is (4E)-1-(3-bromo-4-methylphenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-bromo-4-methylphenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID6166310
Molecular FormulaC24H17BrFNO3
Molecular Weight466.31 g/mol
Exact Mass465.04
IUPAC Name(4E)-1-(3-bromo-4-methylphenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2cccc(F)c2)cc1Br
InChIInChI=1S/C24H17BrFNO3/c1-14-10-11-18(13-19(14)25)27-21(16-8-5-9-17(26)12-16)20(23(29)24(27)30)22(28)15-6-3-2-4-7-15/h2-13,21,28H,1H3/b22-20+
InChIKeyQTMIXBAPCCHBIA-LSDHQDQOSA-N
XLogP5.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.31
LogP ≤ 55.52
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)-1-(3-bromo-4-methylphenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-bromo-4-methylphenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 6166310) is (4E)-1-(3-bromo-4-methylphenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-bromo-4-methylphenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-bromo-4-methylphenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2cccc(F)c2)cc1Br.
What is the InChIKey of (4E)-1-(3-bromo-4-methylphenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is QTMIXBAPCCHBIA-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H17BrFNO3/c1-14-10-11-18(13-19(14)25)27-21(16-8-5-9-17(26)12-16)20(23(29)24(27)30)22(28)15-6-3-2-4-7-15/h2-13,21,28H,1H3/b22-20+.
What are the key properties of (4E)-1-(3-bromo-4-methylphenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-(3-bromo-4-methylphenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 466.31 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-bromo-4-methylphenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6166310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).