5-bromo-2-(4-hydroxy-5-methyl-2-propan-2-ylphenyl)isoindole-1,3-dione

C18H16BrNO3 — CID 5204629

IUPAC5-bromo-2-(4-hydroxy-5-methyl-2-propan-2-ylphenyl)isoindole-1,3-dione
SMILESCc1cc(N2C(=O)c3ccc(Br)cc3C2=O)c(C(C)C)cc1O
InChIInChI=1S/C18H16BrNO3/c1-9(2)13-8-16(21)10(3)6-15(13)20-17(22)12-5-4-11(19)7-14(12)18(20)23/h4-9,21H,1-3H3
InChIKeyGHXFMHNJLWTFAE-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.39
Rot. Bonds2

About 5-bromo-2-(4-hydroxy-5-methyl-2-propan-2-ylphenyl)isoindole-1,3-dione

5-bromo-2-(4-hydroxy-5-methyl-2-propan-2-ylphenyl)isoindole-1,3-dione (PubChem CID 5204629) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is 5-bromo-2-(4-hydroxy-5-methyl-2-propan-2-ylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-(4-hydroxy-5-methyl-2-propan-2-ylphenyl)isoindole-1,3-dione
PubChem CID5204629
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name5-bromo-2-(4-hydroxy-5-methyl-2-propan-2-ylphenyl)isoindole-1,3-dione
SMILESCc1cc(N2C(=O)c3ccc(Br)cc3C2=O)c(C(C)C)cc1O
InChIInChI=1S/C18H16BrNO3/c1-9(2)13-8-16(21)10(3)6-15(13)20-17(22)12-5-4-11(19)7-14(12)18(20)23/h4-9,21H,1-3H3
InChIKeyGHXFMHNJLWTFAE-UHFFFAOYSA-N
XLogP4.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[4-(2,3-dimethylphenoxy)phenyl]-1H-isoindole-1,3(2H)-dione
CID 983592
5-Bromo-2-(4-hydroxyphenyl)isoindole-1,3-dione
CID 687290
2-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-5-nitro-1H-isoindole-1,3(2H)-dione
CID 3754795
5-Fluoro-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)isoindole-1,3-dione
CID 4200981
5-Bromo-2-(2-hydroxyphenyl)isoindole-1,3-dione
CID 747051
2-bromo-N-(4-hydroxy-5-isopropyl-2-methylphenyl)benzamide
CID 706306
5-bromo-2-(2-hydroxy-4-methylphenyl)-1H-isoindole-1,3(2H)-dione
CID 757810
5-fluoro-2-(4-hydroxy-2-isopropyl-5-methylphenyl)-1H-isoindole-1,3(2H)-dione
CID 4182292
4-bromo-N-(4-hydroxy-2,5-dimethylphenyl)benzamide
CID 777679
N-[3-bromo-4-hydroxy-2-methyl-5-(methylethyl)phenyl]benzamide
CID 17653170
N-(3-bromo-4-hydroxy-5-isopropyl-2-methyl-phenyl)-4-methylbenzamide
CID 17653172
N-(3-bromo-4-hydroxy-2-isopropyl-5-methyl-phenyl)benzamide
CID 129755079

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-hydroxy-5-methyl-2-propan-2-ylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-(4-hydroxy-5-methyl-2-propan-2-ylphenyl)isoindole-1,3-dione (CID 5204629) is 5-bromo-2-(4-hydroxy-5-methyl-2-propan-2-ylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-(4-hydroxy-5-methyl-2-propan-2-ylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-(4-hydroxy-5-methyl-2-propan-2-ylphenyl)isoindole-1,3-dione is Cc1cc(N2C(=O)c3ccc(Br)cc3C2=O)c(C(C)C)cc1O.
What is the InChIKey of 5-bromo-2-(4-hydroxy-5-methyl-2-propan-2-ylphenyl)isoindole-1,3-dione?
The InChIKey is GHXFMHNJLWTFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-9(2)13-8-16(21)10(3)6-15(13)20-17(22)12-5-4-11(19)7-14(12)18(20)23/h4-9,21H,1-3H3.
What are the key properties of 5-bromo-2-(4-hydroxy-5-methyl-2-propan-2-ylphenyl)isoindole-1,3-dione?
5-bromo-2-(4-hydroxy-5-methyl-2-propan-2-ylphenyl)isoindole-1,3-dione has a molecular weight of 374.23 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-hydroxy-5-methyl-2-propan-2-ylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 5204629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).