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

C31H31Cl3N4O3 — CID 13388826

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

1-[(3-chlorophenyl)methyl]-4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine (PubChem CID 13388826) has the molecular formula C31H31Cl3N4O3 and a molecular weight of 613.97 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine.

Molecular Properties

• Compound Name: 1-[(3-chlorophenyl)methyl]-4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
• PubChem CID: 13388826
• Molecular Formula: C31H31Cl3N4O3
• Molecular Weight: 613.97 g/mol
• Exact Mass: 612.15
• IUPAC Name: 1-[(3-chlorophenyl)methyl]-4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
• SMILES: Clc1cccc(CN2CCN(c3ccc(OCC4COC(Cn5ccnc5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)c1
• InChI: InChI=1S/C31H31Cl3N4O3/c32-24-3-1-2-23(16-24)18-36-12-14-38(15-13-36)26-5-7-27(8-6-26)39-19-28-20-40-31(41-28,21-37-11-10-35-22-37)29-9-4-25(33)17-30(29)34/h1-11,16-17,22,28H,12-15,18-21H2
• InChIKey: RKKPRAAKNGZFPR-UHFFFAOYSA-N
• XLogP: 6.51
• 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	613.97
LogP ≤ 5	6.51
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-[(3-chlorophenyl)methyl]-4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine?

The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine (CID 13388826) is 1-[(3-chlorophenyl)methyl]-4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine.

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

The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine is Clc1cccc(CN2CCN(c3ccc(OCC4COC(Cn5ccnc5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)c1.

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

The InChIKey is RKKPRAAKNGZFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl3N4O3/c32-24-3-1-2-23(16-24)18-36-12-14-38(15-13-36)26-5-7-27(8-6-26)39-19-28-20-40-31(41-28,21-37-11-10-35-22-37)29-9-4-25(33)17-30(29)34/h1-11,16-17,22,28H,12-15,18-21H2.

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

1-[(3-chlorophenyl)methyl]-4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine has a molecular weight of 613.97 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chlorophenyl)methyl]-4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine is sourced from PubChem (CID 13388826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).