[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate

C26H25Cl2NO5 — CID 3828867

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate (PubChem CID 3828867) has the molecular formula C26H25Cl2NO5 and a molecular weight of 502.39 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate
• PubChem CID: 3828867
• Molecular Formula: C26H25Cl2NO5
• Molecular Weight: 502.39 g/mol
• Exact Mass: 501.11
• IUPAC Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate
• SMILES: O=C(COC(=O)C1CCC(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)CC1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H25Cl2NO5/c27-13-3-6-17(20(28)9-13)21(30)11-34-26(33)12-1-4-14(5-2-12)29-24(31)22-15-7-8-16(19-10-18(15)19)23(22)25(29)32/h3,6-9,12,14-16,18-19,22-23H,1-2,4-5,10-11H2
• InChIKey: MAZUAMJRWIUSAH-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.39
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate?

The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate (CID 3828867) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate.

What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate?

The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate is O=C(COC(=O)C1CCC(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)CC1)c1ccc(Cl)cc1Cl.

What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate?

The InChIKey is MAZUAMJRWIUSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2NO5/c27-13-3-6-17(20(28)9-13)21(30)11-34-26(33)12-1-4-14(5-2-12)29-24(31)22-15-7-8-16(19-10-18(15)19)23(22)25(29)32/h3,6-9,12,14-16,18-19,22-23H,1-2,4-5,10-11H2.

What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate?

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate has a molecular weight of 502.39 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 3828867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).