5-[2-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione

C42H37N3O7 — CID 164798295

About 5-[2-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione

5-[2-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione (PubChem CID 164798295) has the molecular formula C42H37N3O7 and a molecular weight of 695.77 g/mol. Its IUPAC name is 5-[2-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione
• PubChem CID: 164798295
• Molecular Formula: C42H37N3O7
• Molecular Weight: 695.77 g/mol
• Exact Mass: 695.26
• IUPAC Name: 5-[2-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione
• SMILES: CCc1cc(Cc2cc(CC)c(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(CC)c2)cc(CC)c1N1C(=O)C=CC1=O
• InChI: InChI=1S/C42H37N3O7/c1-6-25-17-23(18-26(7-2)37(25)44-35(46)14-15-36(44)47)16-24-19-27(8-3)38(28(9-4)20-24)45-41(50)32-13-11-30(22-34(32)42(45)51)52-29-10-12-31-33(21-29)40(49)43(5)39(31)48/h10-15,17-22H,6-9,16H2,1-5H3
• InChIKey: AHFNUZQEOOAAPD-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 121.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.77
LogP ≤ 5	6.78
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 5-[2-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione?

The IUPAC name of 5-[2-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione (CID 164798295) is 5-[2-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione.

What is the SMILES notation for 5-[2-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione?

The canonical SMILES for 5-[2-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione is CCc1cc(Cc2cc(CC)c(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(CC)c2)cc(CC)c1N1C(=O)C=CC1=O.

What is the InChIKey of 5-[2-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione?

The InChIKey is AHFNUZQEOOAAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N3O7/c1-6-25-17-23(18-26(7-2)37(25)44-35(46)14-15-36(44)47)16-24-19-27(8-3)38(28(9-4)20-24)45-41(50)32-13-11-30(22-34(32)42(45)51)52-29-10-12-31-33(21-29)40(49)43(5)39(31)48/h10-15,17-22H,6-9,16H2,1-5H3.

What are the key properties of 5-[2-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione?

5-[2-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione has a molecular weight of 695.77 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[4-(2,5-dioxopyrrol-1-yl)-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione is sourced from PubChem (CID 164798295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).