2,2-dichloro-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

C26H26Cl4N4O4 — CID 54412867

About 2,2-dichloro-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

2,2-dichloro-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone (PubChem CID 54412867) has the molecular formula C26H26Cl4N4O4 and a molecular weight of 600.33 g/mol. Its IUPAC name is 2,2-dichloro-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2,2-dichloro-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 54412867
• Molecular Formula: C26H26Cl4N4O4
• Molecular Weight: 600.33 g/mol
• Exact Mass: 598.07
• IUPAC Name: 2,2-dichloro-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
• SMILES: O=C(C(Cl)Cl)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
• InChI: InChI=1S/C26H26Cl4N4O4/c27-18-1-6-22(23(28)13-18)26(16-32-8-7-31-17-32)37-15-21(38-26)14-36-20-4-2-19(3-5-20)33-9-11-34(12-10-33)25(35)24(29)30/h1-8,13,17,21,24H,9-12,14-16H2/t21-,26-/m1/s1
• InChIKey: VVIZSSYIHRZQEK-QFQXNSOFSA-N
• XLogP: 4.99
• TPSA: 69.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.33
LogP ≤ 5	4.99
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 2,2-dichloro-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone (CID 54412867) is 2,2-dichloro-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone.

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

The canonical SMILES for 2,2-dichloro-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone is O=C(C(Cl)Cl)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.

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

The InChIKey is VVIZSSYIHRZQEK-QFQXNSOFSA-N. The full InChI is InChI=1S/C26H26Cl4N4O4/c27-18-1-6-22(23(28)13-18)26(16-32-8-7-31-17-32)37-15-21(38-26)14-36-20-4-2-19(3-5-20)33-9-11-34(12-10-33)25(35)24(29)30/h1-8,13,17,21,24H,9-12,14-16H2/t21-,26-/m1/s1.

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

2,2-dichloro-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone has a molecular weight of 600.33 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 54412867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).