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

C28H31NO3 — CID 143544825

IUPAC2-[4-[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]phenyl]-6-(4-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(C(C)C(O)OC(C)(C)C)cc2)C3)cc1
InChIInChI=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
InChIKeyGSXTVTYNEJLRPA-UHFFFAOYSA-N
MW429.56 g/mol
LogP6.06
Rot. Bonds5

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 Name2-[4-[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]phenyl]-6-(4-methylphenyl)-3H-isoindol-1-one
PubChem CID143544825
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name2-[4-[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]phenyl]-6-(4-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(C(C)C(O)OC(C)(C)C)cc2)C3)cc1
InChIInChI=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
InChIKeyGSXTVTYNEJLRPA-UHFFFAOYSA-N
XLogP6.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).