1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-fluorophenyl)methyl]piperazine

C31H31Cl2FN4O3 — CID 13388848

About 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-fluorophenyl)methyl]piperazine

1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-fluorophenyl)methyl]piperazine (PubChem CID 13388848) has the molecular formula C31H31Cl2FN4O3 and a molecular weight of 597.52 g/mol. Its IUPAC name is 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-fluorophenyl)methyl]piperazine.

Molecular Properties

• Compound Name: 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-fluorophenyl)methyl]piperazine
• PubChem CID: 13388848
• Molecular Formula: C31H31Cl2FN4O3
• Molecular Weight: 597.52 g/mol
• Exact Mass: 596.18
• IUPAC Name: 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-fluorophenyl)methyl]piperazine
• SMILES: Fc1ccc(CN2CCN(c3ccc(OCC4COC(Cn5ccnc5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1
• InChI: InChI=1S/C31H31Cl2FN4O3/c32-24-3-10-29(30(33)17-24)31(21-37-12-11-35-22-37)40-20-28(41-31)19-39-27-8-6-26(7-9-27)38-15-13-36(14-16-38)18-23-1-4-25(34)5-2-23/h1-12,17,22,28H,13-16,18-21H2
• InChIKey: RZJPCJHKDUDEQJ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 51.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.52
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-fluorophenyl)methyl]piperazine?

The IUPAC name of 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-fluorophenyl)methyl]piperazine (CID 13388848) is 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-fluorophenyl)methyl]piperazine.

What is the SMILES notation for 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-fluorophenyl)methyl]piperazine?

The canonical SMILES for 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-fluorophenyl)methyl]piperazine is Fc1ccc(CN2CCN(c3ccc(OCC4COC(Cn5ccnc5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1.

What is the InChIKey of 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-fluorophenyl)methyl]piperazine?

The InChIKey is RZJPCJHKDUDEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2FN4O3/c32-24-3-10-29(30(33)17-24)31(21-37-12-11-35-22-37)40-20-28(41-31)19-39-27-8-6-26(7-9-27)38-15-13-36(14-16-38)18-23-1-4-25(34)5-2-23/h1-12,17,22,28H,13-16,18-21H2.

What are the key properties of 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-fluorophenyl)methyl]piperazine?

1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-fluorophenyl)methyl]piperazine has a molecular weight of 597.52 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 13388848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).