5-(3-bromophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione

C22H22BrNO4 — CID 73262948

IUPAC5-(3-bromophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione
SMILESCC(C)COc1ccc(C(O)=C2C(=O)C(=O)N(C)C2c2cccc(Br)c2)cc1
InChIInChI=1S/C22H22BrNO4/c1-13(2)12-28-17-9-7-14(8-10-17)20(25)18-19(24(3)22(27)21(18)26)15-5-4-6-16(23)11-15/h4-11,13,19,25H,12H2,1-3H3
InChIKeyWIGURWOHSKAZOS-UHFFFAOYSA-N
MW444.33 g/mol
LogP4.54
Rot. Bonds5

About 5-(3-bromophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione

5-(3-bromophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione (PubChem CID 73262948) has the molecular formula C22H22BrNO4 and a molecular weight of 444.33 g/mol. Its IUPAC name is 5-(3-bromophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3-bromophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione
PubChem CID73262948
Molecular FormulaC22H22BrNO4
Molecular Weight444.33 g/mol
Exact Mass443.07
IUPAC Name5-(3-bromophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione
SMILESCC(C)COc1ccc(C(O)=C2C(=O)C(=O)N(C)C2c2cccc(Br)c2)cc1
InChIInChI=1S/C22H22BrNO4/c1-13(2)12-28-17-9-7-14(8-10-17)20(25)18-19(24(3)22(27)21(18)26)15-5-4-6-16(23)11-15/h4-11,13,19,25H,12H2,1-3H3
InChIKeyWIGURWOHSKAZOS-UHFFFAOYSA-N
XLogP4.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.54
H-Bond Donors ≤ 51
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

(4E)-5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 18812028
5-(4-butoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione
CID 73262950
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620110
(4Z)-1-butyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648447
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647376
(4Z)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108675934
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108620197
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-phenyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586501
(4E)-1-(3-bromophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678247
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108689642
1-benzyl-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3389486
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108647550

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione?
The IUPAC name of 5-(3-bromophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione (CID 73262948) is 5-(3-bromophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3-bromophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione?
The canonical SMILES for 5-(3-bromophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione is CC(C)COc1ccc(C(O)=C2C(=O)C(=O)N(C)C2c2cccc(Br)c2)cc1.
What is the InChIKey of 5-(3-bromophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione?
The InChIKey is WIGURWOHSKAZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO4/c1-13(2)12-28-17-9-7-14(8-10-17)20(25)18-19(24(3)22(27)21(18)26)15-5-4-6-16(23)11-15/h4-11,13,19,25H,12H2,1-3H3.
What are the key properties of 5-(3-bromophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione?
5-(3-bromophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione has a molecular weight of 444.33 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione is sourced from PubChem (CID 73262948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).