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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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).