[4-[2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetyl]phenyl] benzoate

C30H27NO6 — CID 5015349

About [4-[2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetyl]phenyl] benzoate

[4-[2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetyl]phenyl] benzoate (PubChem CID 5015349) has the molecular formula C30H27NO6 and a molecular weight of 497.55 g/mol. Its IUPAC name is [4-[2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [4-[2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetyl]phenyl] benzoate
• PubChem CID: 5015349
• Molecular Formula: C30H27NO6
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.18
• IUPAC Name: [4-[2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetyl]phenyl] benzoate
• SMILES: CC1CCC2C(=O)N(c3ccc(OCC(=O)c4ccc(OC(=O)c5ccccc5)cc4)cc3)C(=O)C2C1
• InChI: InChI=1S/C30H27NO6/c1-19-7-16-25-26(17-19)29(34)31(28(25)33)22-10-14-23(15-11-22)36-18-27(32)20-8-12-24(13-9-20)37-30(35)21-5-3-2-4-6-21/h2-6,8-15,19,25-26H,7,16-18H2,1H3
• InChIKey: RJFYFHWNZOQVOT-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetyl]phenyl] benzoate?

The IUPAC name of [4-[2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetyl]phenyl] benzoate (CID 5015349) is [4-[2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetyl]phenyl] benzoate.

What is the SMILES notation for [4-[2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetyl]phenyl] benzoate?

The canonical SMILES for [4-[2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetyl]phenyl] benzoate is CC1CCC2C(=O)N(c3ccc(OCC(=O)c4ccc(OC(=O)c5ccccc5)cc4)cc3)C(=O)C2C1.

What is the InChIKey of [4-[2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetyl]phenyl] benzoate?

The InChIKey is RJFYFHWNZOQVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO6/c1-19-7-16-25-26(17-19)29(34)31(28(25)33)22-10-14-23(15-11-22)36-18-27(32)20-8-12-24(13-9-20)37-30(35)21-5-3-2-4-6-21/h2-6,8-15,19,25-26H,7,16-18H2,1H3.

What are the key properties of [4-[2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetyl]phenyl] benzoate?

[4-[2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetyl]phenyl] benzoate has a molecular weight of 497.55 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetyl]phenyl] benzoate is sourced from PubChem (CID 5015349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).