2-(3-bromopropoxy)oxane;bis(1-butyl-7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione);7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione

C79H76BrCl3F12N12O11 — CID 157269600

About 2-(3-bromopropoxy)oxane;bis(1-butyl-7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione);7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione

2-(3-bromopropoxy)oxane;bis(1-butyl-7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione);7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione (PubChem CID 157269600) has the molecular formula C79H76BrCl3F12N12O11 and a molecular weight of 1783.79 g/mol. Its IUPAC name is 2-(3-bromopropoxy)oxane;bis(1-butyl-7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione);7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 2-(3-bromopropoxy)oxane;bis(1-butyl-7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione);7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione
• PubChem CID: 157269600
• Molecular Formula: C79H76BrCl3F12N12O11
• Molecular Weight: 1783.79 g/mol
• Exact Mass: 1780.38
• IUPAC Name: 2-(3-bromopropoxy)oxane;bis(1-butyl-7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione);7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione
• SMILES: BrCCCOC1CCCCO1.CCCCn1c(=O)c2c(nc(Cc3cc(OC(F)(F)F)ccc3F)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(Cc3cc(OC(F)(F)F)ccc3F)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)[nH]c(=O)c2c1nc(Cc1cc(OC(F)(F)F)ccc1F)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/2C25H23ClF4N4O3.C21H15ClF4N4O3.C8H15BrO2/c2*1-3-4-11-33-23(35)21-22(32(2)24(33)36)31-20(34(21)14-15-5-7-17(26)8-6-15)13-16-12-18(9-10-19(16)27)37-25(28,29)30;1-29-18-17(19(31)28-20(29)32)30(10-11-2-4-13(22)5-3-11)16(27-18)9-12-8-14(6-7-15(12)23)33-21(24,25)26;9-5-3-7-11-8-4-1-2-6-10-8/h2*5-10,12H,3-4,11,13-14H2,1-2H3;2-8H,9-10H2,1H3,(H,28,31,32);8H,1-7H2
• InChIKey: AYJOMZLMBBHQCD-UHFFFAOYSA-N
• XLogP: 16.12
• TPSA: 242.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1783.79
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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;bis(1-butyl-7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione);7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione?

The IUPAC name of 2-(3-bromopropoxy)oxane;bis(1-butyl-7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione);7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione (CID 157269600) is 2-(3-bromopropoxy)oxane;bis(1-butyl-7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione);7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione.

What is the SMILES notation for 2-(3-bromopropoxy)oxane;bis(1-butyl-7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione);7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione?

The canonical SMILES for 2-(3-bromopropoxy)oxane;bis(1-butyl-7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione);7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione is BrCCCOC1CCCCO1.CCCCn1c(=O)c2c(nc(Cc3cc(OC(F)(F)F)ccc3F)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(Cc3cc(OC(F)(F)F)ccc3F)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)[nH]c(=O)c2c1nc(Cc1cc(OC(F)(F)F)ccc1F)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 2-(3-bromopropoxy)oxane;bis(1-butyl-7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione);7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione?

The InChIKey is AYJOMZLMBBHQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H23ClF4N4O3.C21H15ClF4N4O3.C8H15BrO2/c2*1-3-4-11-33-23(35)21-22(32(2)24(33)36)31-20(34(21)14-15-5-7-17(26)8-6-15)13-16-12-18(9-10-19(16)27)37-25(28,29)30;1-29-18-17(19(31)28-20(29)32)30(10-11-2-4-13(22)5-3-11)16(27-18)9-12-8-14(6-7-15(12)23)33-21(24,25)26;9-5-3-7-11-8-4-1-2-6-10-8/h2*5-10,12H,3-4,11,13-14H2,1-2H3;2-8H,9-10H2,1H3,(H,28,31,32);8H,1-7H2.

What are the key properties of 2-(3-bromopropoxy)oxane;bis(1-butyl-7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione);7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione?

2-(3-bromopropoxy)oxane;bis(1-butyl-7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione);7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione has a molecular weight of 1783.79 g/mol, XLogP of 16.12, 25 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromopropoxy)oxane;bis(1-butyl-7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione);7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 157269600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).