[4-(2-methylbutan-2-yl)phenyl] 3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

C27H31NO4 — CID 92543043

About [4-(2-methylbutan-2-yl)phenyl] 3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

[4-(2-methylbutan-2-yl)phenyl] 3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 92543043) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is [4-(2-methylbutan-2-yl)phenyl] 3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

• Compound Name: [4-(2-methylbutan-2-yl)phenyl] 3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
• PubChem CID: 92543043
• Molecular Formula: C27H31NO4
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.23
• IUPAC Name: [4-(2-methylbutan-2-yl)phenyl] 3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
• SMILES: CCC(C)(C)c1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)cc1
• InChI: InChI=1S/C27H31NO4/c1-5-27(3,4)19-10-12-21(13-11-19)32-26(31)18-7-6-8-20(16-18)28-24(29)22-14-9-17(2)15-23(22)25(28)30/h6-8,10-13,16-17,22-23H,5,9,14-15H2,1-4H3/t17-,22-,23+/m1/s1
• InChIKey: LDFZKOYCRHBCOW-ZQMYSKGWSA-N
• XLogP: 5.52
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-methylbutan-2-yl)phenyl] 3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The IUPAC name of [4-(2-methylbutan-2-yl)phenyl] 3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 92543043) is [4-(2-methylbutan-2-yl)phenyl] 3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

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

The canonical SMILES for [4-(2-methylbutan-2-yl)phenyl] 3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is CCC(C)(C)c1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)cc1.

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

The InChIKey is LDFZKOYCRHBCOW-ZQMYSKGWSA-N. The full InChI is InChI=1S/C27H31NO4/c1-5-27(3,4)19-10-12-21(13-11-19)32-26(31)18-7-6-8-20(16-18)28-24(29)22-14-9-17(2)15-23(22)25(28)30/h6-8,10-13,16-17,22-23H,5,9,14-15H2,1-4H3/t17-,22-,23+/m1/s1.

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

[4-(2-methylbutan-2-yl)phenyl] 3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 433.55 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-methylbutan-2-yl)phenyl] 3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 92543043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).