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

C45H48N2O6 — CID 155725079

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

ethane;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione (PubChem CID 155725079) has the molecular formula C45H48N2O6 and a molecular weight of 712.89 g/mol. Its IUPAC name is ethane;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: ethane;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
• PubChem CID: 155725079
• Molecular Formula: C45H48N2O6
• Molecular Weight: 712.89 g/mol
• Exact Mass: 712.35
• IUPAC Name: ethane;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
• SMILES: CC.CC.CC.Cc1cccc(N2C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc7c(c6)C(=O)N(C)C7=O)cc5)cc4)cc3C2=O)c1
• InChI: InChI=1S/C39H30N2O6.3C2H6/c1-23-6-5-7-26(20-23)41-37(44)32-19-17-30(22-34(32)38(41)45)47-28-14-10-25(11-15-28)39(2,3)24-8-12-27(13-9-24)46-29-16-18-31-33(21-29)36(43)40(4)35(31)42;3*1-2/h5-22H,1-4H3;3*1-2H3
• InChIKey: GWISXQKPJCYASW-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.89
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethane;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione (CID 155725079) is ethane;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione.

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

The canonical SMILES for ethane;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione is CC.CC.CC.Cc1cccc(N2C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc7c(c6)C(=O)N(C)C7=O)cc5)cc4)cc3C2=O)c1.

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

The InChIKey is GWISXQKPJCYASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2O6.3C2H6/c1-23-6-5-7-26(20-23)41-37(44)32-19-17-30(22-34(32)38(41)45)47-28-14-10-25(11-15-28)39(2,3)24-8-12-27(13-9-24)46-29-16-18-31-33(21-29)36(43)40(4)35(31)42;3*1-2/h5-22H,1-4H3;3*1-2H3.

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

ethane;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione has a molecular weight of 712.89 g/mol, XLogP of 11.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 155725079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).