5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

C22H17BrN2O6 — CID 4890911

IUPAC5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O
InChIInChI=1S/C22H17BrN2O6/c1-11-8-16(24-31-11)25-18(13-9-14(23)20(27)15(10-13)30-2)17(21(28)22(25)29)19(26)12-6-4-3-5-7-12/h3-10,18,26-27H,1-2H3
InChIKeyQXCOTZXKHYUXJJ-UHFFFAOYSA-N
MW485.29 g/mol
LogP4.09
Rot. Bonds4

About 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (PubChem CID 4890911) has the molecular formula C22H17BrN2O6 and a molecular weight of 485.29 g/mol. Its IUPAC name is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
PubChem CID4890911
Molecular FormulaC22H17BrN2O6
Molecular Weight485.29 g/mol
Exact Mass484.03
IUPAC Name5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O
InChIInChI=1S/C22H17BrN2O6/c1-11-8-16(24-31-11)25-18(13-9-14(23)20(27)15(10-13)30-2)17(21(28)22(25)29)19(26)12-6-4-3-5-7-12/h3-10,18,26-27H,1-2H3
InChIKeyQXCOTZXKHYUXJJ-UHFFFAOYSA-N
XLogP4.09
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.29
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98330652
(4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98382007
(5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 94484217
(4E,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98382384
(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 6049913
5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3802453
(4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98351765
(4E,5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98366936
4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3795220
4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3737575
(5R)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40835719
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98377140

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (CID 4890911) is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O.
What is the InChIKey of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is QXCOTZXKHYUXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O6/c1-11-8-16(24-31-11)25-18(13-9-14(23)20(27)15(10-13)30-2)17(21(28)22(25)29)19(26)12-6-4-3-5-7-12/h3-10,18,26-27H,1-2H3.
What are the key properties of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 485.29 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4890911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).