[4-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate

C59H48N4O16 — CID 156627220

About [4-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate

[4-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 156627220) has the molecular formula C59H48N4O16 and a molecular weight of 1069.04 g/mol. Its IUPAC name is [4-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [4-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 156627220
• Molecular Formula: C59H48N4O16
• Molecular Weight: 1069.04 g/mol
• Exact Mass: 1068.31
• IUPAC Name: [4-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: Cc1cc(OC(=O)c2ccc(OC(=O)c3ccc4c(c3)C(=O)N(CCCCCCN3C(=O)C=CC3=O)C4=O)cc2)ccc1OC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CCCCCCN2C(=O)C=CC2=O)C3=O)cc1
• InChI: InChI=1S/C59H48N4O16/c1-35-32-42(78-56(72)36-10-16-40(17-11-36)76-58(74)38-14-21-43-45(33-38)54(70)62(52(43)68)30-8-4-2-6-28-60-48(64)24-25-49(60)65)20-23-47(35)79-57(73)37-12-18-41(19-13-37)77-59(75)39-15-22-44-46(34-39)55(71)63(53(44)69)31-9-5-3-7-29-61-50(66)26-27-51(61)67/h10-27,32-34H,2-9,28-31H2,1H3
• InChIKey: FWJZHERGCPQANQ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 254.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.04
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [4-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate (CID 156627220) is [4-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [4-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [4-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate is Cc1cc(OC(=O)c2ccc(OC(=O)c3ccc4c(c3)C(=O)N(CCCCCCN3C(=O)C=CC3=O)C4=O)cc2)ccc1OC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CCCCCCN2C(=O)C=CC2=O)C3=O)cc1.

What is the InChIKey of [4-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is FWJZHERGCPQANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48N4O16/c1-35-32-42(78-56(72)36-10-16-40(17-11-36)76-58(74)38-14-21-43-45(33-38)54(70)62(52(43)68)30-8-4-2-6-28-60-48(64)24-25-49(60)65)20-23-47(35)79-57(73)37-12-18-41(19-13-37)77-59(75)39-15-22-44-46(34-39)55(71)63(53(44)69)31-9-5-3-7-29-61-50(66)26-27-51(61)67/h10-27,32-34H,2-9,28-31H2,1H3.

What are the key properties of [4-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate?

[4-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 1069.04 g/mol, XLogP of 7.03, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 156627220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).