2-[5-(1-adamantyl)-2-hydroxyphenyl]isoindole-1,3-dione

C24H23NO3 — CID 168518406

IUPAC2-[5-(1-adamantyl)-2-hydroxyphenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O
InChIInChI=1S/C24H23NO3/c26-21-6-5-17(24-11-14-7-15(12-24)9-16(8-14)13-24)10-20(21)25-22(27)18-3-1-2-4-19(18)23(25)28/h1-6,10,14-16,26H,7-9,11-13H2
InChIKeyBTDZFRXFIVGSSK-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.66
Rot. Bonds2

About 2-[5-(1-adamantyl)-2-hydroxyphenyl]isoindole-1,3-dione

2-[5-(1-adamantyl)-2-hydroxyphenyl]isoindole-1,3-dione (PubChem CID 168518406) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-[5-(1-adamantyl)-2-hydroxyphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-(1-adamantyl)-2-hydroxyphenyl]isoindole-1,3-dione
PubChem CID168518406
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name2-[5-(1-adamantyl)-2-hydroxyphenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O
InChIInChI=1S/C24H23NO3/c26-21-6-5-17(24-11-14-7-15(12-24)9-16(8-14)13-24)10-20(21)25-22(27)18-3-1-2-4-19(18)23(25)28/h1-6,10,14-16,26H,7-9,11-13H2
InChIKeyBTDZFRXFIVGSSK-UHFFFAOYSA-N
XLogP4.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.66
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-[5-(1-adamantyl)-2-hydroxyphenyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-(1-adamantyl)-2-hydroxyphenyl]isoindole-1,3-dione (CID 168518406) is 2-[5-(1-adamantyl)-2-hydroxyphenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-(1-adamantyl)-2-hydroxyphenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-(1-adamantyl)-2-hydroxyphenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O.
What is the InChIKey of 2-[5-(1-adamantyl)-2-hydroxyphenyl]isoindole-1,3-dione?
The InChIKey is BTDZFRXFIVGSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c26-21-6-5-17(24-11-14-7-15(12-24)9-16(8-14)13-24)10-20(21)25-22(27)18-3-1-2-4-19(18)23(25)28/h1-6,10,14-16,26H,7-9,11-13H2.
What are the key properties of 2-[5-(1-adamantyl)-2-hydroxyphenyl]isoindole-1,3-dione?
2-[5-(1-adamantyl)-2-hydroxyphenyl]isoindole-1,3-dione has a molecular weight of 373.45 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-adamantyl)-2-hydroxyphenyl]isoindole-1,3-dione is sourced from PubChem (CID 168518406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).