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

C23H25BrCl2N2O4 — CID 14990305

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

1-[4-[4-[[(2S,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone (PubChem CID 14990305) has the molecular formula C23H25BrCl2N2O4 and a molecular weight of 544.27 g/mol. Its IUPAC name is 1-[4-[4-[[(2S,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[(2S,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 14990305
• Molecular Formula: C23H25BrCl2N2O4
• Molecular Weight: 544.27 g/mol
• Exact Mass: 542.04
• IUPAC Name: 1-[4-[4-[[(2S,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](CBr)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
• InChI: InChI=1S/C23H25BrCl2N2O4/c1-16(29)27-8-10-28(11-9-27)18-3-5-19(6-4-18)30-13-20-14-31-23(15-24,32-20)21-7-2-17(25)12-22(21)26/h2-7,12,20H,8-11,13-15H2,1H3/t20-,23-/m1/s1
• InChIKey: LEEYKGOSYAZIKC-NFBKMPQASA-N
• XLogP: 4.70
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.27
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 1-[4-[4-[[(2S,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[(2S,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone (CID 14990305) is 1-[4-[4-[[(2S,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone.

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

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

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

The InChIKey is LEEYKGOSYAZIKC-NFBKMPQASA-N. The full InChI is InChI=1S/C23H25BrCl2N2O4/c1-16(29)27-8-10-28(11-9-27)18-3-5-19(6-4-18)30-13-20-14-31-23(15-24,32-20)21-7-2-17(25)12-22(21)26/h2-7,12,20H,8-11,13-15H2,1H3/t20-,23-/m1/s1.

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

1-[4-[4-[[(2S,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone has a molecular weight of 544.27 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[(2S,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 14990305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).