1-[1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]propyl]-2-propyl-1,2,4-triazolidine-3,5-dione

C38H43Cl2N7O5 — CID 139617820

About 1-[1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]propyl]-2-propyl-1,2,4-triazolidine-3,5-dione

1-[1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]propyl]-2-propyl-1,2,4-triazolidine-3,5-dione (PubChem CID 139617820) has the molecular formula C38H43Cl2N7O5 and a molecular weight of 748.71 g/mol. Its IUPAC name is 1-[1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]propyl]-2-propyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

• Compound Name: 1-[1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]propyl]-2-propyl-1,2,4-triazolidine-3,5-dione
• PubChem CID: 139617820
• Molecular Formula: C38H43Cl2N7O5
• Molecular Weight: 748.71 g/mol
• Exact Mass: 747.27
• IUPAC Name: 1-[1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]propyl]-2-propyl-1,2,4-triazolidine-3,5-dione
• SMILES: CCCn1c(=O)[nH]c(=O)n1C(CC)c1ccc(N2CCN(c3ccc(OCC4COC(Cn5ccnc5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1
• InChI: InChI=1S/C38H43Cl2N7O5/c1-3-16-46-36(48)42-37(49)47(46)35(4-2)27-5-8-29(9-6-27)44-18-20-45(21-19-44)30-10-12-31(13-11-30)50-23-32-24-51-38(52-32,25-43-17-15-41-26-43)33-14-7-28(39)22-34(33)40/h5-15,17,22,26,32,35H,3-4,16,18-21,23-25H2,1-2H3,(H,42,48,49)
• InChIKey: IQKQVSLQEMAMJE-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 111.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.71
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]propyl]-2-propyl-1,2,4-triazolidine-3,5-dione?

The IUPAC name of 1-[1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]propyl]-2-propyl-1,2,4-triazolidine-3,5-dione (CID 139617820) is 1-[1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]propyl]-2-propyl-1,2,4-triazolidine-3,5-dione.

What is the SMILES notation for 1-[1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]propyl]-2-propyl-1,2,4-triazolidine-3,5-dione?

The canonical SMILES for 1-[1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]propyl]-2-propyl-1,2,4-triazolidine-3,5-dione is CCCn1c(=O)[nH]c(=O)n1C(CC)c1ccc(N2CCN(c3ccc(OCC4COC(Cn5ccnc5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1.

What is the InChIKey of 1-[1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]propyl]-2-propyl-1,2,4-triazolidine-3,5-dione?

The InChIKey is IQKQVSLQEMAMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43Cl2N7O5/c1-3-16-46-36(48)42-37(49)47(46)35(4-2)27-5-8-29(9-6-27)44-18-20-45(21-19-44)30-10-12-31(13-11-30)50-23-32-24-51-38(52-32,25-43-17-15-41-26-43)33-14-7-28(39)22-34(33)40/h5-15,17,22,26,32,35H,3-4,16,18-21,23-25H2,1-2H3,(H,42,48,49).

What are the key properties of 1-[1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]propyl]-2-propyl-1,2,4-triazolidine-3,5-dione?

1-[1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]propyl]-2-propyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 748.71 g/mol, XLogP of 5.92, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]propyl]-2-propyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 139617820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).