4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-one

C40H45Cl2N7O6 — CID 14349981

About 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-one

4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-one (PubChem CID 14349981) has the molecular formula C40H45Cl2N7O6 and a molecular weight of 790.75 g/mol. Its IUPAC name is 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-one
• PubChem CID: 14349981
• Molecular Formula: C40H45Cl2N7O6
• Molecular Weight: 790.75 g/mol
• Exact Mass: 789.28
• IUPAC Name: 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-one
• SMILES: O=c1n(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6ccnc6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)cnn1CCCOC1CCCCO1
• InChI: InChI=1S/C40H45Cl2N7O6/c41-30-5-14-36(37(42)24-30)40(27-45-17-15-43-28-45)54-26-35(55-40)25-53-34-12-10-32(11-13-34)47-20-18-46(19-21-47)31-6-8-33(9-7-31)48-29-44-49(39(48)50)16-3-23-52-38-4-1-2-22-51-38/h5-15,17,24,28-29,35,38H,1-4,16,18-23,25-27H2
• InChIKey: OYCPCCGESADYCK-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 110.27 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.75
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-one (CID 14349981) is 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-one?

The canonical SMILES for 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-one is O=c1n(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6ccnc6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)cnn1CCCOC1CCCCO1.

What is the InChIKey of 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-one?

The InChIKey is OYCPCCGESADYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45Cl2N7O6/c41-30-5-14-36(37(42)24-30)40(27-45-17-15-43-28-45)54-26-35(55-40)25-53-34-12-10-32(11-13-34)47-20-18-46(19-21-47)31-6-8-33(9-7-31)48-29-44-49(39(48)50)16-3-23-52-38-4-1-2-22-51-38/h5-15,17,24,28-29,35,38H,1-4,16,18-23,25-27H2.

What are the key properties of 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-one?

4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-one has a molecular weight of 790.75 g/mol, XLogP of 6.14, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 14349981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).