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

C27H24BrNO4 — CID 108576241

IUPAC(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2c2ccc(C)cc2C)cc1
InChIInChI=1S/C27H24BrNO4/c1-15-5-12-22(17(3)13-15)29-24(18-6-9-20(33-4)10-7-18)23(26(31)27(29)32)25(30)19-8-11-21(28)16(2)14-19/h5-14,24,30H,1-4H3/b25-23+
InChIKeyMAUOYFLFOQDUQX-WJTDDFOZSA-N
MW506.40 g/mol
LogP6.01
Rot. Bonds4

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

(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108576241) has the molecular formula C27H24BrNO4 and a molecular weight of 506.40 g/mol. Its IUPAC name is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108576241
Molecular FormulaC27H24BrNO4
Molecular Weight506.40 g/mol
Exact Mass505.09
IUPAC Name(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2c2ccc(C)cc2C)cc1
InChIInChI=1S/C27H24BrNO4/c1-15-5-12-22(17(3)13-15)29-24(18-6-9-20(33-4)10-7-18)23(26(31)27(29)32)25(30)19-8-11-21(28)16(2)14-19/h5-14,24,30H,1-4H3/b25-23+
InChIKeyMAUOYFLFOQDUQX-WJTDDFOZSA-N
XLogP6.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.40
LogP ≤ 56.01
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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Related Compounds

(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576292
(4E)-1-(2,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576277
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575898
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576265
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576014
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670760
(4E)-1-(2,4-dimethylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577860
(4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576307
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633021
(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576042
(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633775
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576025

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108576241) is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2c2ccc(C)cc2C)cc1.
What is the InChIKey of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is MAUOYFLFOQDUQX-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24BrNO4/c1-15-5-12-22(17(3)13-15)29-24(18-6-9-20(33-4)10-7-18)23(26(31)27(29)32)25(30)19-8-11-21(28)16(2)14-19/h5-14,24,30H,1-4H3/b25-23+.
What are the key properties of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 506.40 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108576241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).