2-[4-[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]phenyl]-6-(4-methylphenyl)-3H-isoindol-1-one

C28H31NO3 — CID 143544825

About 2-[4-[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]phenyl]-6-(4-methylphenyl)-3H-isoindol-1-one

2-[4-[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]phenyl]-6-(4-methylphenyl)-3H-isoindol-1-one (PubChem CID 143544825) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-[4-[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]phenyl]-6-(4-methylphenyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[4-[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]phenyl]-6-(4-methylphenyl)-3H-isoindol-1-one
• PubChem CID: 143544825
• Molecular Formula: C28H31NO3
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.23
• IUPAC Name: 2-[4-[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]phenyl]-6-(4-methylphenyl)-3H-isoindol-1-one
• SMILES: Cc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(C(C)C(O)OC(C)(C)C)cc2)C3)cc1
• InChI: InChI=1S/C28H31NO3/c1-18-6-8-21(9-7-18)22-10-11-23-17-29(26(30)25(23)16-22)24-14-12-20(13-15-24)19(2)27(31)32-28(3,4)5/h6-16,19,27,31H,17H2,1-5H3
• InChIKey: GSXTVTYNEJLRPA-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.56
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]phenyl]-6-(4-methylphenyl)-3H-isoindol-1-one?

The IUPAC name of 2-[4-[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]phenyl]-6-(4-methylphenyl)-3H-isoindol-1-one (CID 143544825) is 2-[4-[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]phenyl]-6-(4-methylphenyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[4-[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]phenyl]-6-(4-methylphenyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[4-[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]phenyl]-6-(4-methylphenyl)-3H-isoindol-1-one is Cc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(C(C)C(O)OC(C)(C)C)cc2)C3)cc1.

What is the InChIKey of 2-[4-[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]phenyl]-6-(4-methylphenyl)-3H-isoindol-1-one?

The InChIKey is GSXTVTYNEJLRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO3/c1-18-6-8-21(9-7-18)22-10-11-23-17-29(26(30)25(23)16-22)24-14-12-20(13-15-24)19(2)27(31)32-28(3,4)5/h6-16,19,27,31H,17H2,1-5H3.

What are the key properties of 2-[4-[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]phenyl]-6-(4-methylphenyl)-3H-isoindol-1-one?

2-[4-[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]phenyl]-6-(4-methylphenyl)-3H-isoindol-1-one has a molecular weight of 429.56 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]phenyl]-6-(4-methylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 143544825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).