[4-[2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-methylbenzoate

C30H26N2O9 — CID 19646108

About [4-[2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-methylbenzoate

[4-[2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-methylbenzoate (PubChem CID 19646108) has the molecular formula C30H26N2O9 and a molecular weight of 558.54 g/mol. Its IUPAC name is [4-[2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4-[2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-methylbenzoate
• PubChem CID: 19646108
• Molecular Formula: C30H26N2O9
• Molecular Weight: 558.54 g/mol
• Exact Mass: 558.16
• IUPAC Name: [4-[2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CCCCCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)cc1
• InChI: InChI=1S/C30H26N2O9/c1-19-9-11-21(12-10-19)30(37)41-22-15-13-20(14-16-22)25(33)18-40-26(34)8-3-2-4-17-31-28(35)23-6-5-7-24(32(38)39)27(23)29(31)36/h5-7,9-16H,2-4,8,17-18H2,1H3
• InChIKey: ANLKIZFMBGREEJ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 150.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.54
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-methylbenzoate?

The IUPAC name of [4-[2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-methylbenzoate (CID 19646108) is [4-[2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-methylbenzoate.

What is the SMILES notation for [4-[2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-methylbenzoate?

The canonical SMILES for [4-[2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CCCCCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)cc1.

What is the InChIKey of [4-[2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-methylbenzoate?

The InChIKey is ANLKIZFMBGREEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O9/c1-19-9-11-21(12-10-19)30(37)41-22-15-13-20(14-16-22)25(33)18-40-26(34)8-3-2-4-17-31-28(35)23-6-5-7-24(32(38)39)27(23)29(31)36/h5-7,9-16H,2-4,8,17-18H2,1H3.

What are the key properties of [4-[2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-methylbenzoate?

[4-[2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-methylbenzoate has a molecular weight of 558.54 g/mol, XLogP of 4.70, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 19646108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).