[(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

C37H33NO6 — CID 124714879

About [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

[(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 124714879) has the molecular formula C37H33NO6 and a molecular weight of 587.67 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
• PubChem CID: 124714879
• Molecular Formula: C37H33NO6
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.23
• IUPAC Name: [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
• SMILES: C[C@H](OC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)cc1)C(=O)c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C37H33NO6/c1-24(34(39)27-14-19-31(20-15-27)43-23-25-8-4-2-5-9-25)44-37(42)28-12-17-30(18-13-28)38-35(40)32-21-16-29(22-33(32)36(38)41)26-10-6-3-7-11-26/h2-15,17-20,24,29,32-33H,16,21-23H2,1H3/t24-,29-,32+,33+/m0/s1
• InChIKey: NGDMYVRZSXUPKI-OHZZBQFHSA-N
• XLogP: 6.77
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The IUPAC name of [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 124714879) is [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

What is the SMILES notation for [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The canonical SMILES for [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is C[C@H](OC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)cc1)C(=O)c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The InChIKey is NGDMYVRZSXUPKI-OHZZBQFHSA-N. The full InChI is InChI=1S/C37H33NO6/c1-24(34(39)27-14-19-31(20-15-27)43-23-25-8-4-2-5-9-25)44-37(42)28-12-17-30(18-13-28)38-35(40)32-21-16-29(22-33(32)36(38)41)26-10-6-3-7-11-26/h2-15,17-20,24,29,32-33H,16,21-23H2,1H3/t24-,29-,32+,33+/m0/s1.

What are the key properties of [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

[(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 587.67 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 124714879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).