2-(3-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenoxy]isoindole-1,3-dione

C30H25NO3 — CID 59031834

IUPAC2-(3-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenoxy]isoindole-1,3-dione
SMILESCc1cccc(N2C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccccc5)cc4)cc3C2=O)c1
InChIInChI=1S/C30H25NO3/c1-20-8-7-11-23(18-20)31-28(32)26-17-16-25(19-27(26)29(31)33)34-24-14-12-22(13-15-24)30(2,3)21-9-5-4-6-10-21/h4-19H,1-3H3
InChIKeyFSEHWWJJRVEKJF-UHFFFAOYSA-N
MW447.53 g/mol
LogP6.91
Rot. Bonds5

About 2-(3-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenoxy]isoindole-1,3-dione

2-(3-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenoxy]isoindole-1,3-dione (PubChem CID 59031834) has the molecular formula C30H25NO3 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-(3-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenoxy]isoindole-1,3-dione
PubChem CID59031834
Molecular FormulaC30H25NO3
Molecular Weight447.53 g/mol
Exact Mass447.18
IUPAC Name2-(3-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenoxy]isoindole-1,3-dione
SMILESCc1cccc(N2C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccccc5)cc4)cc3C2=O)c1
InChIInChI=1S/C30H25NO3/c1-20-8-7-11-23(18-20)31-28(32)26-17-16-25(19-27(26)29(31)33)34-24-14-12-22(13-15-24)30(2,3)21-9-5-4-6-10-21/h4-19H,1-3H3
InChIKeyFSEHWWJJRVEKJF-UHFFFAOYSA-N
XLogP6.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 56.91
H-Bond Donors ≤ 50
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-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenoxy]isoindole-1,3-dione?
The IUPAC name of 2-(3-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenoxy]isoindole-1,3-dione (CID 59031834) is 2-(3-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(3-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(3-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenoxy]isoindole-1,3-dione is Cc1cccc(N2C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccccc5)cc4)cc3C2=O)c1.
What is the InChIKey of 2-(3-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenoxy]isoindole-1,3-dione?
The InChIKey is FSEHWWJJRVEKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO3/c1-20-8-7-11-23(18-20)31-28(32)26-17-16-25(19-27(26)29(31)33)34-24-14-12-22(13-15-24)30(2,3)21-9-5-4-6-10-21/h4-19H,1-3H3.
What are the key properties of 2-(3-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenoxy]isoindole-1,3-dione?
2-(3-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenoxy]isoindole-1,3-dione has a molecular weight of 447.53 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 59031834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).