2-(3-bromopropoxy)oxane;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione

C58H63BrCl2F6N8O10 — CID 158135462

About 2-(3-bromopropoxy)oxane;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione

2-(3-bromopropoxy)oxane;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione (PubChem CID 158135462) has the molecular formula C58H63BrCl2F6N8O10 and a molecular weight of 1296.99 g/mol. Its IUPAC name is 2-(3-bromopropoxy)oxane;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 2-(3-bromopropoxy)oxane;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione
• PubChem CID: 158135462
• Molecular Formula: C58H63BrCl2F6N8O10
• Molecular Weight: 1296.99 g/mol
• Exact Mass: 1294.31
• IUPAC Name: 2-(3-bromopropoxy)oxane;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione
• SMILES: BrCCCOC1CCCCO1.CCCCn1c(=O)c2c(nc(CCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)[nH]c(=O)c2c1nc(CCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C27H28ClF3N4O4.C23H20ClF3N4O4.C8H15BrO2/c1-3-4-14-34-25(36)23-24(33(2)26(34)37)32-22(35(23)17-18-10-12-19(28)13-11-18)9-6-15-38-20-7-5-8-21(16-20)39-27(29,30)31;1-30-20-19(21(32)29-22(30)33)31(13-14-7-9-15(24)10-8-14)18(28-20)6-3-11-34-16-4-2-5-17(12-16)35-23(25,26)27;9-5-3-7-11-8-4-1-2-6-10-8/h5,7-8,10-13,16H,3-4,6,9,14-15,17H2,1-2H3;2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,29,32,33);8H,1-7H2
• InChIKey: FTHFOGLHHGNIBP-UHFFFAOYSA-N
• XLogP: 11.66
• TPSA: 189.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.99
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropoxy)oxane;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione?

The IUPAC name of 2-(3-bromopropoxy)oxane;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione (CID 158135462) is 2-(3-bromopropoxy)oxane;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione.

What is the SMILES notation for 2-(3-bromopropoxy)oxane;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione?

The canonical SMILES for 2-(3-bromopropoxy)oxane;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione is BrCCCOC1CCCCO1.CCCCn1c(=O)c2c(nc(CCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)[nH]c(=O)c2c1nc(CCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 2-(3-bromopropoxy)oxane;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione?

The InChIKey is FTHFOGLHHGNIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N4O4.C23H20ClF3N4O4.C8H15BrO2/c1-3-4-14-34-25(36)23-24(33(2)26(34)37)32-22(35(23)17-18-10-12-19(28)13-11-18)9-6-15-38-20-7-5-8-21(16-20)39-27(29,30)31;1-30-20-19(21(32)29-22(30)33)31(13-14-7-9-15(24)10-8-14)18(28-20)6-3-11-34-16-4-2-5-17(12-16)35-23(25,26)27;9-5-3-7-11-8-4-1-2-6-10-8/h5,7-8,10-13,16H,3-4,6,9,14-15,17H2,1-2H3;2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,29,32,33);8H,1-7H2.

What are the key properties of 2-(3-bromopropoxy)oxane;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione?

2-(3-bromopropoxy)oxane;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione has a molecular weight of 1296.99 g/mol, XLogP of 11.66, 23 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromopropoxy)oxane;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione is sourced from PubChem (CID 158135462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).