2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

C46H34N2O7 — CID 20691872

About 2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (PubChem CID 20691872) has the molecular formula C46H34N2O7 and a molecular weight of 726.79 g/mol. Its IUPAC name is 2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
• PubChem CID: 20691872
• Molecular Formula: C46H34N2O7
• Molecular Weight: 726.79 g/mol
• Exact Mass: 726.24
• IUPAC Name: 2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
• SMILES: Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(N5C(=O)c6ccc(C(=O)c7ccc8c(c7)C(=O)N(C)C8=O)cc6C5=O)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C46H34N2O7/c1-27-5-15-33(16-6-27)54-34-17-9-30(10-18-34)46(2,3)31-11-19-35(20-12-31)55-36-21-13-32(14-22-36)48-44(52)38-24-8-29(26-40(38)45(48)53)41(49)28-7-23-37-39(25-28)43(51)47(4)42(37)50/h5-26H,1-4H3
• InChIKey: WFJUZYJCGAASBX-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 110.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.79
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
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-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (CID 20691872) is 2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.

What is the SMILES notation for 2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?

The canonical SMILES for 2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(N5C(=O)c6ccc(C(=O)c7ccc8c(c7)C(=O)N(C)C8=O)cc6C5=O)cc4)cc3)cc2)cc1.

What is the InChIKey of 2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?

The InChIKey is WFJUZYJCGAASBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2O7/c1-27-5-15-33(16-6-27)54-34-17-9-30(10-18-34)46(2,3)31-11-19-35(20-12-31)55-36-21-13-32(14-22-36)48-44(52)38-24-8-29(26-40(38)45(48)53)41(49)28-7-23-37-39(25-28)43(51)47(4)42(37)50/h5-26H,1-4H3.

What are the key properties of 2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?

2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione has a molecular weight of 726.79 g/mol, XLogP of 9.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 20691872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).