2-methyl-5-[4-[1-(4-methylphenyl)-1-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]ethyl]phenoxy]isoindole-1,3-dione

C45H34N2O6 — CID 67149904

About 2-methyl-5-[4-[1-(4-methylphenyl)-1-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]ethyl]phenoxy]isoindole-1,3-dione

2-methyl-5-[4-[1-(4-methylphenyl)-1-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]ethyl]phenoxy]isoindole-1,3-dione (PubChem CID 67149904) has the molecular formula C45H34N2O6 and a molecular weight of 698.78 g/mol. Its IUPAC name is 2-methyl-5-[4-[1-(4-methylphenyl)-1-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]ethyl]phenoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[4-[1-(4-methylphenyl)-1-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]ethyl]phenoxy]isoindole-1,3-dione
• PubChem CID: 67149904
• Molecular Formula: C45H34N2O6
• Molecular Weight: 698.78 g/mol
• Exact Mass: 698.24
• IUPAC Name: 2-methyl-5-[4-[1-(4-methylphenyl)-1-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]ethyl]phenoxy]isoindole-1,3-dione
• SMILES: Cc1ccc(C(C)(c2ccc(Oc3ccc4c(c3)C(=O)N(C)C4=O)cc2)c2ccc(Oc3ccc4c(c3)C(=O)N(c3cccc(C)c3)C4=O)cc2)cc1
• InChI: InChI=1S/C45H34N2O6/c1-27-8-10-29(11-9-27)45(3,30-12-16-33(17-13-30)52-35-20-22-37-39(25-35)42(49)46(4)41(37)48)31-14-18-34(19-15-31)53-36-21-23-38-40(26-36)44(51)47(43(38)50)32-7-5-6-28(2)24-32/h5-26H,1-4H3
• InChIKey: VHOAQMBQYRXZEH-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.78
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[1-(4-methylphenyl)-1-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]ethyl]phenoxy]isoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[4-[1-(4-methylphenyl)-1-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]ethyl]phenoxy]isoindole-1,3-dione (CID 67149904) is 2-methyl-5-[4-[1-(4-methylphenyl)-1-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]ethyl]phenoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-methyl-5-[4-[1-(4-methylphenyl)-1-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]ethyl]phenoxy]isoindole-1,3-dione?

The canonical SMILES for 2-methyl-5-[4-[1-(4-methylphenyl)-1-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]ethyl]phenoxy]isoindole-1,3-dione is Cc1ccc(C(C)(c2ccc(Oc3ccc4c(c3)C(=O)N(C)C4=O)cc2)c2ccc(Oc3ccc4c(c3)C(=O)N(c3cccc(C)c3)C4=O)cc2)cc1.

What is the InChIKey of 2-methyl-5-[4-[1-(4-methylphenyl)-1-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]ethyl]phenoxy]isoindole-1,3-dione?

The InChIKey is VHOAQMBQYRXZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N2O6/c1-27-8-10-29(11-9-27)45(3,30-12-16-33(17-13-30)52-35-20-22-37-39(25-35)42(49)46(4)41(37)48)31-14-18-34(19-15-31)53-36-21-23-38-40(26-36)44(51)47(43(38)50)32-7-5-6-28(2)24-32/h5-26H,1-4H3.

What are the key properties of 2-methyl-5-[4-[1-(4-methylphenyl)-1-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]ethyl]phenoxy]isoindole-1,3-dione?

2-methyl-5-[4-[1-(4-methylphenyl)-1-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]ethyl]phenoxy]isoindole-1,3-dione has a molecular weight of 698.78 g/mol, XLogP of 9.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[4-[1-(4-methylphenyl)-1-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]ethyl]phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 67149904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).