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

C27H21ClN2O8 — CID 124715639

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

[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate (PubChem CID 124715639) has the molecular formula C27H21ClN2O8 and a molecular weight of 536.92 g/mol. Its IUPAC name is [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1S,2S,6R,7S,8R,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-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
• PubChem CID: 124715639
• Molecular Formula: C27H21ClN2O8
• Molecular Weight: 536.92 g/mol
• Exact Mass: 536.10
• IUPAC Name: [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1S,2S,6R,7S,8R,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(Oc2c(Cl)cccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C27H21ClN2O8/c28-19-2-1-3-20(30(35)36)25(19)38-14-6-4-13(5-7-14)21(31)12-37-22(32)11-29-26(33)23-15-8-9-16(18-10-17(15)18)24(23)27(29)34/h1-9,15-18,23-24H,10-12H2/t15-,16-,17-,18-,23-,24+/m0/s1
• InChIKey: PFJPBDXUNAEFCN-XYDBQEMTSA-N
• XLogP: 3.82
• TPSA: 133.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.92
LogP ≤ 5	3.82
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-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1S,2S,6R,7S,8R,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-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate (CID 124715639) is [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1S,2S,6R,7S,8R,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-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1S,2S,6R,7S,8R,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-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1S,2S,6R,7S,8R,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(Oc2c(Cl)cccc2[N+](=O)[O-])cc1.

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

The InChIKey is PFJPBDXUNAEFCN-XYDBQEMTSA-N. The full InChI is InChI=1S/C27H21ClN2O8/c28-19-2-1-3-20(30(35)36)25(19)38-14-6-4-13(5-7-14)21(31)12-37-22(32)11-29-26(33)23-15-8-9-16(18-10-17(15)18)24(23)27(29)34/h1-9,15-18,23-24H,10-12H2/t15-,16-,17-,18-,23-,24+/m0/s1.

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

[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate has a molecular weight of 536.92 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate is sourced from PubChem (CID 124715639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).