[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate

C27H22N2O8 — CID 100810031

About [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate

[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate (PubChem CID 100810031) has the molecular formula C27H22N2O8 and a molecular weight of 502.48 g/mol. Its IUPAC name is [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate.

Molecular Properties

• Compound Name: [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
• PubChem CID: 100810031
• Molecular Formula: C27H22N2O8
• Molecular Weight: 502.48 g/mol
• Exact Mass: 502.14
• IUPAC Name: [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
• SMILES: O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@@H]2C1=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C27H22N2O8/c30-22(14-1-5-16(6-2-14)37-17-7-3-15(4-8-17)29(34)35)13-36-23(31)12-28-26(32)24-18-9-10-19(21-11-20(18)21)25(24)27(28)33/h1-10,18-21,24-25H,11-13H2/t18-,19-,20-,21+,24+,25+/m1/s1
• InChIKey: ZGKKPIWWHKICTN-AZGVXDOBSA-N
• XLogP: 3.17
• TPSA: 133.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.48
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate (CID 100810031) is [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate.

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

The canonical SMILES for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate is O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@@H]2C1=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate?

The InChIKey is ZGKKPIWWHKICTN-AZGVXDOBSA-N. The full InChI is InChI=1S/C27H22N2O8/c30-22(14-1-5-16(6-2-14)37-17-7-3-15(4-8-17)29(34)35)13-36-23(31)12-28-26(32)24-18-9-10-19(21-11-20(18)21)25(24)27(28)33/h1-10,18-21,24-25H,11-13H2/t18-,19-,20-,21+,24+,25+/m1/s1.

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

[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate has a molecular weight of 502.48 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate is sourced from PubChem (CID 100810031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).