[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate

C33H27NO6 — CID 98278354

About [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate

[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate (PubChem CID 98278354) has the molecular formula C33H27NO6 and a molecular weight of 533.58 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
• PubChem CID: 98278354
• Molecular Formula: C33H27NO6
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.18
• IUPAC Name: [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
• SMILES: O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O)c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C33H27NO6/c35-28(20-10-12-21(13-11-20)39-17-19-6-2-1-3-7-19)18-40-33(38)24-8-4-5-9-27(24)34-31(36)29-22-14-15-23(26-16-25(22)26)30(29)32(34)37/h1-15,22-23,25-26,29-30H,16-18H2/t22-,23+,25-,26-,29+,30+/m1/s1
• InChIKey: UYXUQXBCXWRJIC-FDYPWBDZSA-N
• XLogP: 4.86
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?

The IUPAC name of [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate (CID 98278354) is [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate.

What is the SMILES notation for [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?

The canonical SMILES for [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate is O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O)c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?

The InChIKey is UYXUQXBCXWRJIC-FDYPWBDZSA-N. The full InChI is InChI=1S/C33H27NO6/c35-28(20-10-12-21(13-11-20)39-17-19-6-2-1-3-7-19)18-40-33(38)24-8-4-5-9-27(24)34-31(36)29-22-14-15-23(26-16-25(22)26)30(29)32(34)37/h1-15,22-23,25-26,29-30H,16-18H2/t22-,23+,25-,26-,29+,30+/m1/s1.

What are the key properties of [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?

[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate has a molecular weight of 533.58 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate is sourced from PubChem (CID 98278354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).