2-[2-[4-(benzotriazol-2-yl)-6-tert-butyl-3-hydroxy-2-(2-phenylpropan-2-yl)phenoxy]ethyl]isoindole-1,3-dione

C35H34N4O4 — CID 91237886

About 2-[2-[4-(benzotriazol-2-yl)-6-tert-butyl-3-hydroxy-2-(2-phenylpropan-2-yl)phenoxy]ethyl]isoindole-1,3-dione

2-[2-[4-(benzotriazol-2-yl)-6-tert-butyl-3-hydroxy-2-(2-phenylpropan-2-yl)phenoxy]ethyl]isoindole-1,3-dione (PubChem CID 91237886) has the molecular formula C35H34N4O4 and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-[2-[4-(benzotriazol-2-yl)-6-tert-butyl-3-hydroxy-2-(2-phenylpropan-2-yl)phenoxy]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[4-(benzotriazol-2-yl)-6-tert-butyl-3-hydroxy-2-(2-phenylpropan-2-yl)phenoxy]ethyl]isoindole-1,3-dione
• PubChem CID: 91237886
• Molecular Formula: C35H34N4O4
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.26
• IUPAC Name: 2-[2-[4-(benzotriazol-2-yl)-6-tert-butyl-3-hydroxy-2-(2-phenylpropan-2-yl)phenoxy]ethyl]isoindole-1,3-dione
• SMILES: CC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1OCCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C35H34N4O4/c1-34(2,3)25-21-28(39-36-26-17-11-12-18-27(26)37-39)30(40)29(35(4,5)22-13-7-6-8-14-22)31(25)43-20-19-38-32(41)23-15-9-10-16-24(23)33(38)42/h6-18,21,40H,19-20H2,1-5H3
• InChIKey: UUVYHKIJUZQXEU-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(benzotriazol-2-yl)-6-tert-butyl-3-hydroxy-2-(2-phenylpropan-2-yl)phenoxy]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[4-(benzotriazol-2-yl)-6-tert-butyl-3-hydroxy-2-(2-phenylpropan-2-yl)phenoxy]ethyl]isoindole-1,3-dione (CID 91237886) is 2-[2-[4-(benzotriazol-2-yl)-6-tert-butyl-3-hydroxy-2-(2-phenylpropan-2-yl)phenoxy]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[4-(benzotriazol-2-yl)-6-tert-butyl-3-hydroxy-2-(2-phenylpropan-2-yl)phenoxy]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[4-(benzotriazol-2-yl)-6-tert-butyl-3-hydroxy-2-(2-phenylpropan-2-yl)phenoxy]ethyl]isoindole-1,3-dione is CC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1OCCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[2-[4-(benzotriazol-2-yl)-6-tert-butyl-3-hydroxy-2-(2-phenylpropan-2-yl)phenoxy]ethyl]isoindole-1,3-dione?

The InChIKey is UUVYHKIJUZQXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O4/c1-34(2,3)25-21-28(39-36-26-17-11-12-18-27(26)37-39)30(40)29(35(4,5)22-13-7-6-8-14-22)31(25)43-20-19-38-32(41)23-15-9-10-16-24(23)33(38)42/h6-18,21,40H,19-20H2,1-5H3.

What are the key properties of 2-[2-[4-(benzotriazol-2-yl)-6-tert-butyl-3-hydroxy-2-(2-phenylpropan-2-yl)phenoxy]ethyl]isoindole-1,3-dione?

2-[2-[4-(benzotriazol-2-yl)-6-tert-butyl-3-hydroxy-2-(2-phenylpropan-2-yl)phenoxy]ethyl]isoindole-1,3-dione has a molecular weight of 574.68 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(benzotriazol-2-yl)-6-tert-butyl-3-hydroxy-2-(2-phenylpropan-2-yl)phenoxy]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 91237886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).