(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C27H24BrNO4 — CID 108583333

IUPAC(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(CN2C(=O)C(=O)/C(=C(\O)c3ccc(Br)c(C)c3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C27H24BrNO4/c1-15-4-5-16(2)20(12-15)14-29-24(18-6-9-21(30)10-7-18)23(26(32)27(29)33)25(31)19-8-11-22(28)17(3)13-19/h4-13,24,30-31H,14H2,1-3H3/b25-23-
InChIKeyXOXDXURIJVTGRE-BZZOAKBMSA-N
MW506.40 g/mol
LogP5.70
Rot. Bonds4

About (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108583333) has the molecular formula C27H24BrNO4 and a molecular weight of 506.40 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108583333
Molecular FormulaC27H24BrNO4
Molecular Weight506.40 g/mol
Exact Mass505.09
IUPAC Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(CN2C(=O)C(=O)/C(=C(\O)c3ccc(Br)c(C)c3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C27H24BrNO4/c1-15-4-5-16(2)20(12-15)14-29-24(18-6-9-21(30)10-7-18)23(26(32)27(29)33)25(31)19-8-11-22(28)17(3)13-19/h4-13,24,30-31H,14H2,1-3H3/b25-23-
InChIKeyXOXDXURIJVTGRE-BZZOAKBMSA-N
XLogP5.70
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.40
LogP ≤ 55.70
H-Bond Donors ≤ 52
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)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583362
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583406
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583371
(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583384
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583395
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583399
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108616183
(4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108719591
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583332
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108690346
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657374
4-[[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108706102

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108583333) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is Cc1ccc(C)c(CN2C(=O)C(=O)/C(=C(\O)c3ccc(Br)c(C)c3)C2c2ccc(O)cc2)c1.
What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is XOXDXURIJVTGRE-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H24BrNO4/c1-15-4-5-16(2)20(12-15)14-29-24(18-6-9-21(30)10-7-18)23(26(32)27(29)33)25(31)19-8-11-22(28)17(3)13-19/h4-13,24,30-31H,14H2,1-3H3/b25-23-.
What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 506.40 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108583333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).