1-(bromomethyl)-4-chlorobenzene;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]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)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;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[3-[3-(trifluoromethoxy)phenoxy]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C147H147Br2Cl5F15N19O25 — CID 157266803

IUPAC1-(bromomethyl)-4-chlorobenzene;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]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)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;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[3-[3-(trifluoromethoxy)phenoxy]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESBrCCCOC1CCCCO1.CCCCn1c(=O)c2c(nc(CCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.COc1ccc(Cn2c(=O)c3c(n(C)c2=O)N=C(CCCOc2cccc(OC(F)(F)F)c2)C3)cc1.COc1ccc(Cn2c(=O)c3c(nc(CCCOc4cccc(OC(F)(F)F)c4)n3Cc3ccc(Cl)cc3)n(C)c2=O)cc1.Clc1ccc(CBr)cc1.Cn1c(=O)[nH]c(=O)c2c1nc(CCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(CCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C31H28ClF3N4O5.C27H28ClF3N4O4.C26H26ClF3N4O5.C25H24F3N3O5.C23H20ClF3N4O4.C8H15BrO2.C7H6BrCl/c1-37-28-27(29(40)39(30(37)41)19-21-10-14-23(42-2)15-11-21)38(18-20-8-12-22(32)13-9-20)26(36-28)7-4-16-43-24-5-3-6-25(17-24)44-31(33,34)35;1-3-4-14-34-25(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;1-32-23-22(24(36)33(25(32)37)12-4-13-35)34(16-17-8-10-18(27)11-9-17)21(31-23)7-3-14-38-19-5-2-6-20(15-19)39-26(28,29)30;1-30-22-21(23(32)31(24(30)33)15-16-8-10-18(34-2)11-9-16)13-17(29-22)5-4-12-35-19-6-3-7-20(14-19)36-25(26,27)28;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;8-5-6-1-3-7(9)4-2-6/h3,5-6,8-15,17H,4,7,16,18-19H2,1-2H3;5,7-8,10-13,16H,3-4,6,9,14-15,17H2,1-2H3;2,5-6,8-11,15,35H,3-4,7,12-14,16H2,1H3;3,6-11,14H,4-5,12-13,15H2,1-2H3;2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,29,32,33);8H,1-7H2;1-4H,5H2
InChIKeyAYBYKZCLTRLCMI-UHFFFAOYSA-N
MW3201.94 g/mol
LogP28.34
Rot. Bonds55

About 1-(bromomethyl)-4-chlorobenzene;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]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)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;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[3-[3-(trifluoromethoxy)phenoxy]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

1-(bromomethyl)-4-chlorobenzene;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]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)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;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[3-[3-(trifluoromethoxy)phenoxy]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 157266803) has the molecular formula C147H147Br2Cl5F15N19O25 and a molecular weight of 3201.94 g/mol. Its IUPAC name is 1-(bromomethyl)-4-chlorobenzene;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]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)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;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[3-[3-(trifluoromethoxy)phenoxy]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(bromomethyl)-4-chlorobenzene;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]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)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;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[3-[3-(trifluoromethoxy)phenoxy]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID157266803
Molecular FormulaC147H147Br2Cl5F15N19O25
Molecular Weight3201.94 g/mol
Exact Mass3195.74
IUPAC Name1-(bromomethyl)-4-chlorobenzene;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]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)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;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[3-[3-(trifluoromethoxy)phenoxy]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESBrCCCOC1CCCCO1.CCCCn1c(=O)c2c(nc(CCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.COc1ccc(Cn2c(=O)c3c(n(C)c2=O)N=C(CCCOc2cccc(OC(F)(F)F)c2)C3)cc1.COc1ccc(Cn2c(=O)c3c(nc(CCCOc4cccc(OC(F)(F)F)c4)n3Cc3ccc(Cl)cc3)n(C)c2=O)cc1.Clc1ccc(CBr)cc1.Cn1c(=O)[nH]c(=O)c2c1nc(CCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(CCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C31H28ClF3N4O5.C27H28ClF3N4O4.C26H26ClF3N4O5.C25H24F3N3O5.C23H20ClF3N4O4.C8H15BrO2.C7H6BrCl/c1-37-28-27(29(40)39(30(37)41)19-21-10-14-23(42-2)15-11-21)38(18-20-8-12-22(32)13-9-20)26(36-28)7-4-16-43-24-5-3-6-25(17-24)44-31(33,34)35;1-3-4-14-34-25(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;1-32-23-22(24(36)33(25(32)37)12-4-13-35)34(16-17-8-10-18(27)11-9-17)21(31-23)7-3-14-38-19-5-2-6-20(15-19)39-26(28,29)30;1-30-22-21(23(32)31(24(30)33)15-16-8-10-18(34-2)11-9-16)13-17(29-22)5-4-12-35-19-6-3-7-20(14-19)36-25(26,27)28;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;8-5-6-1-3-7(9)4-2-6/h3,5-6,8-15,17H,4,7,16,18-19H2,1-2H3;5,7-8,10-13,16H,3-4,6,9,14-15,17H2,1-2H3;2,5-6,8-11,15,35H,3-4,7,12-14,16H2,1H3;3,6-11,14H,4-5,12-13,15H2,1-2H3;2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,29,32,33);8H,1-7H2;1-4H,5H2
InChIKeyAYBYKZCLTRLCMI-UHFFFAOYSA-N
XLogP28.34
TPSA463.95 Ų
H-Bond Donors2
H-Bond Acceptors43
Rotatable Bonds55
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003201.94
LogP ≤ 528.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-4-chlorobenzene;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]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)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;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[3-[3-(trifluoromethoxy)phenoxy]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

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
7-[(4-Chlorophenyl)methyl]-1-[(4-methoxyphenyl)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 157322493
8-bromo-7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-methylpurine-2,6-dione;8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;2-chloro-N,N-dimethylethanamine;bis(7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione);2-[3-(trifluoromethoxy)phenoxy]ethanol
CID 157511648
7-[(4-Chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;bis(7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione)
CID 157589101
1-(bromomethyl)-4-chlorobenzene;2-(3-bromopropoxy)oxane;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 157962872
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
8-Bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;methane;2-[3-(trifluoromethoxy)phenoxy]ethanol
CID 158615091
8-Bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-bromopropane;7-[(4-chlorophenyl)methyl]-3,8-dimethyl-1-propylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol
CID 158992287
8-Bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;methane;2-[3-(trifluoromethoxy)phenoxy]ethanol
CID 159137123
3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;1,2-dibromoethane;N-methylmethanamine;hydrochloride
CID 159818601
7-[(4-Chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxy-2-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-methoxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;deuterioethane;ethanol;oxolane
CID 159873126
1-(3-bromo-2-oxopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-oxopropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;1,3-dibromopropan-2-one;N-methylmethanamine;hydrochloride
CID 159960548

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-chlorobenzene;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]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)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;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[3-[3-(trifluoromethoxy)phenoxy]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(bromomethyl)-4-chlorobenzene;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]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)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;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[3-[3-(trifluoromethoxy)phenoxy]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 157266803) is 1-(bromomethyl)-4-chlorobenzene;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]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)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;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[3-[3-(trifluoromethoxy)phenoxy]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(bromomethyl)-4-chlorobenzene;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]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)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;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[3-[3-(trifluoromethoxy)phenoxy]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(bromomethyl)-4-chlorobenzene;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]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)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;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[3-[3-(trifluoromethoxy)phenoxy]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is BrCCCOC1CCCCO1.CCCCn1c(=O)c2c(nc(CCCOc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.COc1ccc(Cn2c(=O)c3c(n(C)c2=O)N=C(CCCOc2cccc(OC(F)(F)F)c2)C3)cc1.COc1ccc(Cn2c(=O)c3c(nc(CCCOc4cccc(OC(F)(F)F)c4)n3Cc3ccc(Cl)cc3)n(C)c2=O)cc1.Clc1ccc(CBr)cc1.Cn1c(=O)[nH]c(=O)c2c1nc(CCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(CCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(bromomethyl)-4-chlorobenzene;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]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)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;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[3-[3-(trifluoromethoxy)phenoxy]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is AYBYKZCLTRLCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N4O5.C27H28ClF3N4O4.C26H26ClF3N4O5.C25H24F3N3O5.C23H20ClF3N4O4.C8H15BrO2.C7H6BrCl/c1-37-28-27(29(40)39(30(37)41)19-21-10-14-23(42-2)15-11-21)38(18-20-8-12-22(32)13-9-20)26(36-28)7-4-16-43-24-5-3-6-25(17-24)44-31(33,34)35;1-3-4-14-34-25(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;1-32-23-22(24(36)33(25(32)37)12-4-13-35)34(16-17-8-10-18(27)11-9-17)21(31-23)7-3-14-38-19-5-2-6-20(15-19)39-26(28,29)30;1-30-22-21(23(32)31(24(30)33)15-16-8-10-18(34-2)11-9-16)13-17(29-22)5-4-12-35-19-6-3-7-20(14-19)36-25(26,27)28;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;8-5-6-1-3-7(9)4-2-6/h3,5-6,8-15,17H,4,7,16,18-19H2,1-2H3;5,7-8,10-13,16H,3-4,6,9,14-15,17H2,1-2H3;2,5-6,8-11,15,35H,3-4,7,12-14,16H2,1H3;3,6-11,14H,4-5,12-13,15H2,1-2H3;2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,29,32,33);8H,1-7H2;1-4H,5H2.
What are the key properties of 1-(bromomethyl)-4-chlorobenzene;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]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)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;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[3-[3-(trifluoromethoxy)phenoxy]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
1-(bromomethyl)-4-chlorobenzene;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]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)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;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[3-[3-(trifluoromethoxy)phenoxy]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 3201.94 g/mol, XLogP of 28.34, 55 rotatable bonds, 2 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-chlorobenzene;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]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)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;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[3-[3-(trifluoromethoxy)phenoxy]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 157266803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).