1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-morpholin-4-ylethanone

C30H35Cl2N5O5 — CID 13388695

About 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-morpholin-4-ylethanone

1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-morpholin-4-ylethanone (PubChem CID 13388695) has the molecular formula C30H35Cl2N5O5 and a molecular weight of 616.55 g/mol. Its IUPAC name is 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-morpholin-4-ylethanone
• PubChem CID: 13388695
• Molecular Formula: C30H35Cl2N5O5
• Molecular Weight: 616.55 g/mol
• Exact Mass: 615.20
• IUPAC Name: 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-morpholin-4-ylethanone
• SMILES: O=C(CN1CCOCC1)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
• InChI: InChI=1S/C30H35Cl2N5O5/c31-23-1-6-27(28(32)17-23)30(21-35-8-7-33-22-35)41-20-26(42-30)19-40-25-4-2-24(3-5-25)36-9-11-37(12-10-36)29(38)18-34-13-15-39-16-14-34/h1-8,17,22,26H,9-16,18-21H2
• InChIKey: UJYROUZYYMVKDV-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 81.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.55
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-morpholin-4-ylethanone?

The IUPAC name of 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-morpholin-4-ylethanone (CID 13388695) is 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-morpholin-4-ylethanone.

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

The canonical SMILES for 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-morpholin-4-ylethanone is O=C(CN1CCOCC1)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.

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

The InChIKey is UJYROUZYYMVKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N5O5/c31-23-1-6-27(28(32)17-23)30(21-35-8-7-33-22-35)41-20-26(42-30)19-40-25-4-2-24(3-5-25)36-9-11-37(12-10-36)29(38)18-34-13-15-39-16-14-34/h1-8,17,22,26H,9-16,18-21H2.

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

1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-morpholin-4-ylethanone has a molecular weight of 616.55 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 13388695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).