(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

C23H19BrN2O6 — CID 98330652

IUPAC(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
SMILESCOc1cc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O
InChIInChI=1S/C23H19BrN2O6/c1-11-4-6-13(7-5-11)20(27)18-19(14-9-15(24)21(28)16(10-14)31-3)26(23(30)22(18)29)17-8-12(2)32-25-17/h4-10,19,27-28H,1-3H3/b20-18+/t19-/m1/s1
InChIKeyDCJQGVCUCXDARS-LFVOPCPISA-N
MW499.32 g/mol
LogP4.39
Rot. Bonds4

About (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

(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 (PubChem CID 98330652) has the molecular formula C23H19BrN2O6 and a molecular weight of 499.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98330652
Molecular FormulaC23H19BrN2O6
Molecular Weight499.32 g/mol
Exact Mass498.04
IUPAC Name(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
SMILESCOc1cc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O
InChIInChI=1S/C23H19BrN2O6/c1-11-4-6-13(7-5-11)20(27)18-19(14-9-15(24)21(28)16(10-14)31-3)26(23(30)22(18)29)17-8-12(2)32-25-17/h4-10,19,27-28H,1-3H3/b20-18+/t19-/m1/s1
InChIKeyDCJQGVCUCXDARS-LFVOPCPISA-N
XLogP4.39
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.32
LogP ≤ 54.39
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

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
(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)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98377140
(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98382050
(5R)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 41020464
4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3795220
4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3510764
4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 4683457
(5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 1307973
4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3793771
4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3831958

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O.
What is the InChIKey of (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?
The InChIKey is DCJQGVCUCXDARS-LFVOPCPISA-N. The full InChI is InChI=1S/C23H19BrN2O6/c1-11-4-6-13(7-5-11)20(27)18-19(14-9-15(24)21(28)16(10-14)31-3)26(23(30)22(18)29)17-8-12(2)32-25-17/h4-10,19,27-28H,1-3H3/b20-18+/t19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 499.32 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98330652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).