2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]isoindole-1,3-dione

C23H27NO3 — CID 2747706

IUPAC2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]isoindole-1,3-dione
SMILESCC(C)(C)c1cc(CN2C(=O)c3ccccc3C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H27NO3/c1-22(2,3)17-11-14(12-18(19(17)25)23(4,5)6)13-24-20(26)15-9-7-8-10-16(15)21(24)27/h7-12,25H,13H2,1-6H3
InChIKeyYBRSWJQCZQYQDK-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.78
Rot. Bonds2

About 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]isoindole-1,3-dione

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]isoindole-1,3-dione (PubChem CID 2747706) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]isoindole-1,3-dione
PubChem CID2747706
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]isoindole-1,3-dione
SMILESCC(C)(C)c1cc(CN2C(=O)c3ccccc3C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H27NO3/c1-22(2,3)17-11-14(12-18(19(17)25)23(4,5)6)13-24-20(26)15-9-7-8-10-16(15)21(24)27/h7-12,25H,13H2,1-6H3
InChIKeyYBRSWJQCZQYQDK-UHFFFAOYSA-N
XLogP4.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.78
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-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]isoindole-1,3-dione (CID 2747706) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]isoindole-1,3-dione is CC(C)(C)c1cc(CN2C(=O)c3ccccc3C2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]isoindole-1,3-dione?
The InChIKey is YBRSWJQCZQYQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-22(2,3)17-11-14(12-18(19(17)25)23(4,5)6)13-24-20(26)15-9-7-8-10-16(15)21(24)27/h7-12,25H,13H2,1-6H3.
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]isoindole-1,3-dione?
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]isoindole-1,3-dione has a molecular weight of 365.47 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 2747706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).