(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chloro-3-methylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione

C25H18BrClFNO3 — CID 126842852

IUPAC(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chloro-3-methylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(Br)c3)C2c2cccc(F)c2)ccc1Cl
InChIInChI=1S/C25H18BrClFNO3/c1-13-6-8-18(12-19(13)26)29-22(15-4-3-5-17(28)11-15)21(24(31)25(29)32)23(30)16-7-9-20(27)14(2)10-16/h3-12,22,30H,1-2H3/b23-21+
InChIKeyOWRCBRBIMCGOIQ-XTQSDGFTSA-N
MW514.78 g/mol
LogP6.48
Rot. Bonds3

About (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chloro-3-methylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione

(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chloro-3-methylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 126842852) has the molecular formula C25H18BrClFNO3 and a molecular weight of 514.78 g/mol. Its IUPAC name is (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chloro-3-methylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chloro-3-methylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID126842852
Molecular FormulaC25H18BrClFNO3
Molecular Weight514.78 g/mol
Exact Mass513.01
IUPAC Name(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chloro-3-methylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(Br)c3)C2c2cccc(F)c2)ccc1Cl
InChIInChI=1S/C25H18BrClFNO3/c1-13-6-8-18(12-19(13)26)29-22(15-4-3-5-17(28)11-15)21(24(31)25(29)32)23(30)16-7-9-20(27)14(2)10-16/h3-12,22,30H,1-2H3/b23-21+
InChIKeyOWRCBRBIMCGOIQ-XTQSDGFTSA-N
XLogP6.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.78
LogP ≤ 56.48
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)-4-[(4-chloro-3-methylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chloro-3-methylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione (CID 126842852) is (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chloro-3-methylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chloro-3-methylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chloro-3-methylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(Br)c3)C2c2cccc(F)c2)ccc1Cl.
What is the InChIKey of (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chloro-3-methylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is OWRCBRBIMCGOIQ-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H18BrClFNO3/c1-13-6-8-18(12-19(13)26)29-22(15-4-3-5-17(28)11-15)21(24(31)25(29)32)23(30)16-7-9-20(27)14(2)10-16/h3-12,22,30H,1-2H3/b23-21+.
What are the key properties of (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chloro-3-methylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chloro-3-methylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 514.78 g/mol, XLogP of 6.48, 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)-4-[(4-chloro-3-methylphenyl)-hydroxymethylidene]-5-(3-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 126842852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).