4-[4-[3-(3,4-dichlorophenyl)-3-oxopropyl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C26H21Cl2NO3 — CID 170153658

About 4-[4-[3-(3,4-dichlorophenyl)-3-oxopropyl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

4-[4-[3-(3,4-dichlorophenyl)-3-oxopropyl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 170153658) has the molecular formula C26H21Cl2NO3 and a molecular weight of 466.36 g/mol. Its IUPAC name is 4-[4-[3-(3,4-dichlorophenyl)-3-oxopropyl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

• Compound Name: 4-[4-[3-(3,4-dichlorophenyl)-3-oxopropyl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• PubChem CID: 170153658
• Molecular Formula: C26H21Cl2NO3
• Molecular Weight: 466.36 g/mol
• Exact Mass: 465.09
• IUPAC Name: 4-[4-[3-(3,4-dichlorophenyl)-3-oxopropyl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• SMILES: O=C(CCc1ccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H21Cl2NO3/c27-20-9-4-14(11-21(20)28)22(30)10-3-13-1-5-15(6-2-13)29-25(31)23-16-7-8-17(19-12-18(16)19)24(23)26(29)32/h1-2,4-9,11,16-19,23-24H,3,10,12H2
• InChIKey: CZKBIVMVKGYSOL-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.36
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 4-[4-[3-(3,4-dichlorophenyl)-3-oxopropyl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The IUPAC name of 4-[4-[3-(3,4-dichlorophenyl)-3-oxopropyl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 170153658) is 4-[4-[3-(3,4-dichlorophenyl)-3-oxopropyl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

What is the SMILES notation for 4-[4-[3-(3,4-dichlorophenyl)-3-oxopropyl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The canonical SMILES for 4-[4-[3-(3,4-dichlorophenyl)-3-oxopropyl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C(CCc1ccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 4-[4-[3-(3,4-dichlorophenyl)-3-oxopropyl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The InChIKey is CZKBIVMVKGYSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2NO3/c27-20-9-4-14(11-21(20)28)22(30)10-3-13-1-5-15(6-2-13)29-25(31)23-16-7-8-17(19-12-18(16)19)24(23)26(29)32/h1-2,4-9,11,16-19,23-24H,3,10,12H2.

What are the key properties of 4-[4-[3-(3,4-dichlorophenyl)-3-oxopropyl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

4-[4-[3-(3,4-dichlorophenyl)-3-oxopropyl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 466.36 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(3,4-dichlorophenyl)-3-oxopropyl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 170153658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).