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

C33H26N2O6 — CID 140936134

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

2-methyl-5-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propyl]phenoxy]isoindole-1,3-dione (PubChem CID 140936134) has the molecular formula C33H26N2O6 and a molecular weight of 546.58 g/mol. Its IUPAC name is 2-methyl-5-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propyl]phenoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propyl]phenoxy]isoindole-1,3-dione
• PubChem CID: 140936134
• Molecular Formula: C33H26N2O6
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.18
• IUPAC Name: 2-methyl-5-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propyl]phenoxy]isoindole-1,3-dione
• SMILES: CC(Cc1ccc(Oc2ccc3c(c2)C(=O)N(C)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(C)C3=O)cc1
• InChI: InChI=1S/C33H26N2O6/c1-19(21-6-10-23(11-7-21)41-25-13-15-27-29(18-25)33(39)35(3)31(27)37)16-20-4-8-22(9-5-20)40-24-12-14-26-28(17-24)32(38)34(2)30(26)36/h4-15,17-19H,16H2,1-3H3
• InChIKey: HLAYTWXJCBEDRS-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	6.07
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 2-methyl-5-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propyl]phenoxy]isoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propyl]phenoxy]isoindole-1,3-dione (CID 140936134) is 2-methyl-5-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propyl]phenoxy]isoindole-1,3-dione.

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

The canonical SMILES for 2-methyl-5-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propyl]phenoxy]isoindole-1,3-dione is CC(Cc1ccc(Oc2ccc3c(c2)C(=O)N(C)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(C)C3=O)cc1.

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

The InChIKey is HLAYTWXJCBEDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O6/c1-19(21-6-10-23(11-7-21)41-25-13-15-27-29(18-25)33(39)35(3)31(27)37)16-20-4-8-22(9-5-20)40-24-12-14-26-28(17-24)32(38)34(2)30(26)36/h4-15,17-19H,16H2,1-3H3.

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

2-methyl-5-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propyl]phenoxy]isoindole-1,3-dione has a molecular weight of 546.58 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propyl]phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 140936134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).