1-[4-[4-[[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

C27H30Cl2N4O4 — CID 139229719

About 1-[4-[4-[[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone (PubChem CID 139229719) has the molecular formula C27H30Cl2N4O4 and a molecular weight of 545.47 g/mol. Its IUPAC name is 1-[4-[4-[[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 139229719
• Molecular Formula: C27H30Cl2N4O4
• Molecular Weight: 545.47 g/mol
• Exact Mass: 544.16
• IUPAC Name: 1-[4-[4-[[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2ccc(OCC3COC(C(Cn4ccnc4)c4ccc(Cl)cc4Cl)O3)cc2)CC1
• InChI: InChI=1S/C27H30Cl2N4O4/c1-19(34)32-10-12-33(13-11-32)21-3-5-22(6-4-21)35-16-23-17-36-27(37-23)25(15-31-9-8-30-18-31)24-7-2-20(28)14-26(24)29/h2-9,14,18,23,25,27H,10-13,15-17H2,1H3
• InChIKey: FLIWGRQQBXHDOD-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 69.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	4.46
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-[4-[[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone (CID 139229719) is 1-[4-[4-[[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(OCC3COC(C(Cn4ccnc4)c4ccc(Cl)cc4Cl)O3)cc2)CC1.

What is the InChIKey of 1-[4-[4-[[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?

The InChIKey is FLIWGRQQBXHDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O4/c1-19(34)32-10-12-33(13-11-32)21-3-5-22(6-4-21)35-16-23-17-36-27(37-23)25(15-31-9-8-30-18-31)24-7-2-20(28)14-26(24)29/h2-9,14,18,23,25,27H,10-13,15-17H2,1H3.

What are the key properties of 1-[4-[4-[[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?

1-[4-[4-[[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone has a molecular weight of 545.47 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 139229719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).