7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-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;methane;oxolane

C54H58Cl2F6N8O11 — CID 158138008

IUPAC7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-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;methane;oxolane
SMILESC.C1CCOC1.CCC(Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O)OC.CCC(O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C25H24ClF3N4O5.C24H22ClF3N4O5.C4H8O.CH4/c1-4-17(36-3)14-33-22(34)20-21(31(2)24(33)35)30-23(32(20)13-15-8-10-16(26)11-9-15)37-18-6-5-7-19(12-18)38-25(27,28)29;1-3-16(33)13-32-21(34)19-20(30(2)23(32)35)29-22(31(19)12-14-7-9-15(25)10-8-14)36-17-5-4-6-18(11-17)37-24(26,27)28;1-2-4-5-3-1;/h5-12,17H,4,13-14H2,1-3H3;4-11,16,33H,3,12-13H2,1-2H3;1-4H2;1H4
InChIKeyFTOYNRFITYHWME-UHFFFAOYSA-N
MW1180.00 g/mol
LogP10.21
Rot. Bonds17

About 7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-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;methane;oxolane

7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-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;methane;oxolane (PubChem CID 158138008) has the molecular formula C54H58Cl2F6N8O11 and a molecular weight of 1180.00 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-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;methane;oxolane.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-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;methane;oxolane
PubChem CID158138008
Molecular FormulaC54H58Cl2F6N8O11
Molecular Weight1180.00 g/mol
Exact Mass1178.35
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-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;methane;oxolane
SMILESC.C1CCOC1.CCC(Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O)OC.CCC(O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C25H24ClF3N4O5.C24H22ClF3N4O5.C4H8O.CH4/c1-4-17(36-3)14-33-22(34)20-21(31(2)24(33)35)30-23(32(20)13-15-8-10-16(26)11-9-15)37-18-6-5-7-19(12-18)38-25(27,28)29;1-3-16(33)13-32-21(34)19-20(30(2)23(32)35)29-22(31(19)12-14-7-9-15(25)10-8-14)36-17-5-4-6-18(11-17)37-24(26,27)28;1-2-4-5-3-1;/h5-12,17H,4,13-14H2,1-3H3;4-11,16,33H,3,12-13H2,1-2H3;1-4H2;1H4
InChIKeyFTOYNRFITYHWME-UHFFFAOYSA-N
XLogP10.21
TPSA199.25 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.00
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze 7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-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;methane;oxolane with MolForge

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Related Compounds

7-[(4-Chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
CID 85473438
Example 319 [WO2014143799]
CID 90403462
7-[(4-Chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-phenyldiazenyl-3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 176420184
7-[(4-Chlorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 15994587
7-[(4-Chlorophenyl)methyl]-8-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 85473308
7-[(4-Chlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 86298710
7-[(4-Chlorophenyl)methyl]-1-[2-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402328
7-[(4-Chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402333
7-[(4-Chlorophenyl)methyl]-3-(2-hydroxyethyl)-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402341
3-(7-(4-Chlorobenzyl)-3-methyl-2,6-dioxo-8-(3-(trifluoromethoxy)phenoxy)-2,3,6,7-tetrahydro-1H-purin-1-yl)propanoic acid
CID 90402345
7-(4-chlorobenzyl)-3-methyl-1-(3-oxopentyl)-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402350
7-(4-chlorobenzyl)-1-(3-hydroxy-2-methoxypropyl)-3-methyl-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402447

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-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;methane;oxolane?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-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;methane;oxolane (CID 158138008) is 7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-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;methane;oxolane.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-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;methane;oxolane?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-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;methane;oxolane is C.C1CCOC1.CCC(Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O)OC.CCC(O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-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;methane;oxolane?
The InChIKey is FTOYNRFITYHWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O5.C24H22ClF3N4O5.C4H8O.CH4/c1-4-17(36-3)14-33-22(34)20-21(31(2)24(33)35)30-23(32(20)13-15-8-10-16(26)11-9-15)37-18-6-5-7-19(12-18)38-25(27,28)29;1-3-16(33)13-32-21(34)19-20(30(2)23(32)35)29-22(31(19)12-14-7-9-15(25)10-8-14)36-17-5-4-6-18(11-17)37-24(26,27)28;1-2-4-5-3-1;/h5-12,17H,4,13-14H2,1-3H3;4-11,16,33H,3,12-13H2,1-2H3;1-4H2;1H4.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-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;methane;oxolane?
7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-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;methane;oxolane has a molecular weight of 1180.00 g/mol, XLogP of 10.21, 17 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-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;methane;oxolane is sourced from PubChem (CID 158138008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).