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

C29H20BrNO5 — CID 108711985

IUPAC(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2O)C(c2cccc(Oc3ccccc3)c2)/C1=C(/O)c1ccc(Br)cc1
InChIInChI=1S/C29H20BrNO5/c30-20-15-13-18(14-16-20)27(33)25-26(31(29(35)28(25)34)23-11-4-5-12-24(23)32)19-7-6-10-22(17-19)36-21-8-2-1-3-9-21/h1-17,26,32-33H/b27-25-
InChIKeyHHZUEUUSXKQQDR-RFBIWTDZSA-N
MW542.39 g/mol
LogP6.57
Rot. Bonds5

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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108711985) has the molecular formula C29H20BrNO5 and a molecular weight of 542.39 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108711985
Molecular FormulaC29H20BrNO5
Molecular Weight542.39 g/mol
Exact Mass541.05
IUPAC Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2O)C(c2cccc(Oc3ccccc3)c2)/C1=C(/O)c1ccc(Br)cc1
InChIInChI=1S/C29H20BrNO5/c30-20-15-13-18(14-16-20)27(33)25-26(31(29(35)28(25)34)23-11-4-5-12-24(23)32)19-7-6-10-22(17-19)36-21-8-2-1-3-9-21/h1-17,26,32-33H/b27-25-
InChIKeyHHZUEUUSXKQQDR-RFBIWTDZSA-N
XLogP6.57
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.39
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylphenyl)methylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711991
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618791
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711984
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575840
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577443
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108712015
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711959
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108714365
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-hydroxyphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577464
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108712171
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711976
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618813

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 108711985) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccccc2O)C(c2cccc(Oc3ccccc3)c2)/C1=C(/O)c1ccc(Br)cc1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is HHZUEUUSXKQQDR-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H20BrNO5/c30-20-15-13-18(14-16-20)27(33)25-26(31(29(35)28(25)34)23-11-4-5-12-24(23)32)19-7-6-10-22(17-19)36-21-8-2-1-3-9-21/h1-17,26,32-33H/b27-25-.
What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 542.39 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108711985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).