(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluoro-3-methoxyphenyl)pyrrolidine-2,3-dione

C25H18BrClFNO4 — CID 126842872

IUPAC(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluoro-3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(C)c(Br)c2)ccc1F
InChIInChI=1S/C25H18BrClFNO4/c1-13-3-9-17(12-18(13)26)29-22(15-6-10-19(28)20(11-15)33-2)21(24(31)25(29)32)23(30)14-4-7-16(27)8-5-14/h3-12,22,30H,1-2H3/b23-21+
InChIKeyZKTCGXZHIXMFIR-XTQSDGFTSA-N
MW530.78 g/mol
LogP6.18
Rot. Bonds4

About (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluoro-3-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluoro-3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 126842872) has the molecular formula C25H18BrClFNO4 and a molecular weight of 530.78 g/mol. Its IUPAC name is (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluoro-3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluoro-3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID126842872
Molecular FormulaC25H18BrClFNO4
Molecular Weight530.78 g/mol
Exact Mass529.01
IUPAC Name(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluoro-3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(C)c(Br)c2)ccc1F
InChIInChI=1S/C25H18BrClFNO4/c1-13-3-9-17(12-18(13)26)29-22(15-6-10-19(28)20(11-15)33-2)21(24(31)25(29)32)23(30)14-4-7-16(27)8-5-14/h3-12,22,30H,1-2H3/b23-21+
InChIKeyZKTCGXZHIXMFIR-XTQSDGFTSA-N
XLogP6.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.78
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluoro-3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluoro-3-methoxyphenyl)pyrrolidine-2,3-dione (CID 126842872) is (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluoro-3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluoro-3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluoro-3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(C)c(Br)c2)ccc1F.
What is the InChIKey of (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluoro-3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZKTCGXZHIXMFIR-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H18BrClFNO4/c1-13-3-9-17(12-18(13)26)29-22(15-6-10-19(28)20(11-15)33-2)21(24(31)25(29)32)23(30)14-4-7-16(27)8-5-14/h3-12,22,30H,1-2H3/b23-21+.
What are the key properties of (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluoro-3-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluoro-3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 530.78 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluoro-3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 126842872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).