1-[4-[4-[[2-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(2-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-nitrophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-sulfanylphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

C94H113BrFN9O22S — CID 161339904

About 1-[4-[4-[[2-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(2-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-nitrophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-sulfanylphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[2-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(2-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-nitrophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-sulfanylphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone (PubChem CID 161339904) has the molecular formula C94H113BrFN9O22S and a molecular weight of 1851.95 g/mol. Its IUPAC name is 1-[4-[4-[[2-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(2-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-nitrophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-sulfanylphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(2-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-nitrophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-sulfanylphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 161339904
• Molecular Formula: C94H113BrFN9O22S
• Molecular Weight: 1851.95 g/mol
• Exact Mass: 1849.69
• IUPAC Name: 1-[4-[4-[[2-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(2-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-nitrophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-sulfanylphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2ccc(OCC3COC(C)(c4ccc(O)cc4S)O3)cc2)CC1.CC(=O)N1CCN(c2ccc(OCC3COC(C)(c4ccc(O)cc4[N+](=O)[O-])O3)cc2)CC1.COc1ccc(C2(C)OCC(COc3ccc(N4CCN(C(C)=O)CC4)cc3)O2)c(Br)c1.COc1ccc(C2(C)OCC(COc3ccc(N4CCN(C(C)=O)CC4)cc3)O2)c(F)c1
• InChI: InChI=1S/C24H29BrN2O5.C24H29FN2O5.C23H27N3O7.C23H28N2O5S/c2*1-17(28)26-10-12-27(13-11-26)18-4-6-19(7-5-18)30-15-21-16-31-24(2,32-21)22-9-8-20(29-3)14-23(22)25;1-16(27)24-9-11-25(12-10-24)17-3-6-19(7-4-17)31-14-20-15-32-23(2,33-20)21-8-5-18(28)13-22(21)26(29)30;1-16(26)24-9-11-25(12-10-24)17-3-6-19(7-4-17)28-14-20-15-29-23(2,30-20)21-8-5-18(27)13-22(21)31/h2*4-9,14,21H,10-13,15-16H2,1-3H3;3-8,13,20,28H,9-12,14-15H2,1-2H3;3-8,13,20,27,31H,9-12,14-15H2,1-2H3
• InChIKey: VMNKROWUKUFDJJ-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 307.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1851.95
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(2-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-nitrophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-sulfanylphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[2-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(2-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-nitrophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-sulfanylphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone (CID 161339904) is 1-[4-[4-[[2-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(2-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-nitrophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-sulfanylphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[2-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(2-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-nitrophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-sulfanylphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[2-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(2-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-nitrophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-sulfanylphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(OCC3COC(C)(c4ccc(O)cc4S)O3)cc2)CC1.CC(=O)N1CCN(c2ccc(OCC3COC(C)(c4ccc(O)cc4[N+](=O)[O-])O3)cc2)CC1.COc1ccc(C2(C)OCC(COc3ccc(N4CCN(C(C)=O)CC4)cc3)O2)c(Br)c1.COc1ccc(C2(C)OCC(COc3ccc(N4CCN(C(C)=O)CC4)cc3)O2)c(F)c1.

What is the InChIKey of 1-[4-[4-[[2-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(2-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-nitrophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-sulfanylphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?

The InChIKey is VMNKROWUKUFDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O5.C24H29FN2O5.C23H27N3O7.C23H28N2O5S/c2*1-17(28)26-10-12-27(13-11-26)18-4-6-19(7-5-18)30-15-21-16-31-24(2,32-21)22-9-8-20(29-3)14-23(22)25;1-16(27)24-9-11-25(12-10-24)17-3-6-19(7-4-17)31-14-20-15-32-23(2,33-20)21-8-5-18(28)13-22(21)26(29)30;1-16(26)24-9-11-25(12-10-24)17-3-6-19(7-4-17)28-14-20-15-29-23(2,30-20)21-8-5-18(27)13-22(21)31/h2*4-9,14,21H,10-13,15-16H2,1-3H3;3-8,13,20,28H,9-12,14-15H2,1-2H3;3-8,13,20,27,31H,9-12,14-15H2,1-2H3.

What are the key properties of 1-[4-[4-[[2-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(2-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-nitrophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-sulfanylphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?

1-[4-[4-[[2-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(2-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-nitrophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-sulfanylphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone has a molecular weight of 1851.95 g/mol, XLogP of 12.62, 23 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(2-fluoro-4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-nitrophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1-[4-[4-[[2-(4-hydroxy-2-sulfanylphenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 161339904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).