2-(4-tert-butyl-3-hydroxyphenyl)isoindole-1,3-dione

C18H17NO3 — CID 59395003

IUPAC2-(4-tert-butyl-3-hydroxyphenyl)isoindole-1,3-dione
SMILESCC(C)(C)c1ccc(N2C(=O)c3ccccc3C2=O)cc1O
InChIInChI=1S/C18H17NO3/c1-18(2,3)14-9-8-11(10-15(14)20)19-16(21)12-6-4-5-7-13(12)17(19)22/h4-10,20H,1-3H3
InChIKeyKQDWIUIUKBYALK-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.49
Rot. Bonds1

About 2-(4-tert-butyl-3-hydroxyphenyl)isoindole-1,3-dione

2-(4-tert-butyl-3-hydroxyphenyl)isoindole-1,3-dione (PubChem CID 59395003) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(4-tert-butyl-3-hydroxyphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-tert-butyl-3-hydroxyphenyl)isoindole-1,3-dione
PubChem CID59395003
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2-(4-tert-butyl-3-hydroxyphenyl)isoindole-1,3-dione
SMILESCC(C)(C)c1ccc(N2C(=O)c3ccccc3C2=O)cc1O
InChIInChI=1S/C18H17NO3/c1-18(2,3)14-9-8-11(10-15(14)20)19-16(21)12-6-4-5-7-13(12)17(19)22/h4-10,20H,1-3H3
InChIKeyKQDWIUIUKBYALK-UHFFFAOYSA-N
XLogP3.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.49
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 2-(4-tert-butyl-3-hydroxyphenyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-tert-butyl-3-hydroxyphenyl)isoindole-1,3-dione (CID 59395003) is 2-(4-tert-butyl-3-hydroxyphenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-tert-butyl-3-hydroxyphenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-tert-butyl-3-hydroxyphenyl)isoindole-1,3-dione is CC(C)(C)c1ccc(N2C(=O)c3ccccc3C2=O)cc1O.
What is the InChIKey of 2-(4-tert-butyl-3-hydroxyphenyl)isoindole-1,3-dione?
The InChIKey is KQDWIUIUKBYALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-18(2,3)14-9-8-11(10-15(14)20)19-16(21)12-6-4-5-7-13(12)17(19)22/h4-10,20H,1-3H3.
What are the key properties of 2-(4-tert-butyl-3-hydroxyphenyl)isoindole-1,3-dione?
2-(4-tert-butyl-3-hydroxyphenyl)isoindole-1,3-dione has a molecular weight of 295.34 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-3-hydroxyphenyl)isoindole-1,3-dione is sourced from PubChem (CID 59395003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).