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

C24H16BrCl2NO3 — CID 126842854

IUPAC(4E)-1-(3-bromo-4-methylphenyl)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(Cl)c2)cc1Br
InChIInChI=1S/C24H16BrCl2NO3/c1-13-5-10-18(12-19(13)25)28-21(15-3-2-4-17(27)11-15)20(23(30)24(28)31)22(29)14-6-8-16(26)9-7-14/h2-12,21,29H,1H3/b22-20+
InChIKeyWNCFRADTJOHOHU-LSDHQDQOSA-N
MW517.21 g/mol
LogP6.69
Rot. Bonds3

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

(4E)-1-(3-bromo-4-methylphenyl)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 126842854) has the molecular formula C24H16BrCl2NO3 and a molecular weight of 517.21 g/mol. Its IUPAC name is (4E)-1-(3-bromo-4-methylphenyl)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-bromo-4-methylphenyl)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID126842854
Molecular FormulaC24H16BrCl2NO3
Molecular Weight517.21 g/mol
Exact Mass514.97
IUPAC Name(4E)-1-(3-bromo-4-methylphenyl)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(Cl)c2)cc1Br
InChIInChI=1S/C24H16BrCl2NO3/c1-13-5-10-18(12-19(13)25)28-21(15-3-2-4-17(27)11-15)20(23(30)24(28)31)22(29)14-6-8-16(26)9-7-14/h2-12,21,29H,1H3/b22-20+
InChIKeyWNCFRADTJOHOHU-LSDHQDQOSA-N
XLogP6.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.21
LogP ≤ 56.69
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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Related Compounds

1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3340722
(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6082982
(4Z)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 5292690
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638616
(4Z)-1-(3-bromo-4-methylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 5292791
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618703
(4Z)-1-(3-bromo-4-methylphenyl)-5-(3-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5292693
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108677060
4-[(2R)-2-(3-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 41201547
4-[(3Z)-2-(3-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 18593913
(4Z)-1-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605075
(4Z)-1-(4-chlorophenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605065

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-bromo-4-methylphenyl)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-bromo-4-methylphenyl)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 126842854) is (4E)-1-(3-bromo-4-methylphenyl)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-bromo-4-methylphenyl)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-bromo-4-methylphenyl)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(Cl)c2)cc1Br.
What is the InChIKey of (4E)-1-(3-bromo-4-methylphenyl)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is WNCFRADTJOHOHU-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H16BrCl2NO3/c1-13-5-10-18(12-19(13)25)28-21(15-3-2-4-17(27)11-15)20(23(30)24(28)31)22(29)14-6-8-16(26)9-7-14/h2-12,21,29H,1H3/b22-20+.
What are the key properties of (4E)-1-(3-bromo-4-methylphenyl)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4E)-1-(3-bromo-4-methylphenyl)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 517.21 g/mol, XLogP of 6.69, 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-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 126842854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).