5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione

C28H26BrNO5 — CID 3555270

IUPAC5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(=C(O)c3cc(C)ccc3C)C(=O)C(=O)N2CCc2ccccc2)cc(Br)c1O
InChIInChI=1S/C28H26BrNO5/c1-16-9-10-17(2)20(13-16)25(31)23-24(19-14-21(29)26(32)22(15-19)35-3)30(28(34)27(23)33)12-11-18-7-5-4-6-8-18/h4-10,13-15,24,31-32H,11-12H2,1-3H3
InChIKeyOAFXXTUNELLWPI-UHFFFAOYSA-N
MW536.42 g/mol
LogP5.44
Rot. Bonds6

About 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 3555270) has the molecular formula C28H26BrNO5 and a molecular weight of 536.42 g/mol. Its IUPAC name is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID3555270
Molecular FormulaC28H26BrNO5
Molecular Weight536.42 g/mol
Exact Mass535.10
IUPAC Name5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(=C(O)c3cc(C)ccc3C)C(=O)C(=O)N2CCc2ccccc2)cc(Br)c1O
InChIInChI=1S/C28H26BrNO5/c1-16-9-10-17(2)20(13-16)25(31)23-24(19-14-21(29)26(32)22(15-19)35-3)30(28(34)27(23)33)12-11-18-7-5-4-6-8-18/h4-10,13-15,24,31-32H,11-12H2,1-3H3
InChIKeyOAFXXTUNELLWPI-UHFFFAOYSA-N
XLogP5.44
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.42
LogP ≤ 55.44
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

4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3551973
(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6267471
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3551969
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 6167098
(4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98382650
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 4919233
1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3378065
1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5089574
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4698496
(4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6267458
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612828
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6266994

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 3555270) is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3cc(C)ccc3C)C(=O)C(=O)N2CCc2ccccc2)cc(Br)c1O.
What is the InChIKey of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is OAFXXTUNELLWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrNO5/c1-16-9-10-17(2)20(13-16)25(31)23-24(19-14-21(29)26(32)22(15-19)35-3)30(28(34)27(23)33)12-11-18-7-5-4-6-8-18/h4-10,13-15,24,31-32H,11-12H2,1-3H3.
What are the key properties of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 536.42 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3555270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).