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

C24H18BrNO4 — CID 108618791

IUPAC(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2c2ccccc2O)c1
InChIInChI=1S/C24H18BrNO4/c1-14-5-4-6-16(13-14)21-20(22(28)15-9-11-17(25)12-10-15)23(29)24(30)26(21)18-7-2-3-8-19(18)27/h2-13,21,27-28H,1H3/b22-20-
InChIKeyNRYVRHNQYWQFHA-XDOYNYLZSA-N
MW464.32 g/mol
LogP5.09
Rot. Bonds3

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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108618791) has the molecular formula C24H18BrNO4 and a molecular weight of 464.32 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108618791
Molecular FormulaC24H18BrNO4
Molecular Weight464.32 g/mol
Exact Mass463.04
IUPAC Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2c2ccccc2O)c1
InChIInChI=1S/C24H18BrNO4/c1-14-5-4-6-16(13-14)21-20(22(28)15-9-11-17(25)12-10-15)23(29)24(30)26(21)18-7-2-3-8-19(18)27/h2-13,21,27-28H,1H3/b22-20-
InChIKeyNRYVRHNQYWQFHA-XDOYNYLZSA-N
XLogP5.09
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.32
LogP ≤ 55.09
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

(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618813
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711985
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619145
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618802
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108714365
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711991
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618530
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618786
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575840
4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108619052
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618827
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584675

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108618791) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2c2ccccc2O)c1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is NRYVRHNQYWQFHA-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H18BrNO4/c1-14-5-4-6-16(13-14)21-20(22(28)15-9-11-17(25)12-10-15)23(29)24(30)26(21)18-7-2-3-8-19(18)27/h2-13,21,27-28H,1H3/b22-20-.
What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 464.32 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108618791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).