7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-methoxy-2-oxopropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C48H42Cl2F6N8O12 — CID 157282094

IUPAC7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-methoxy-2-oxopropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCOCC(=O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.COCC(O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C24H22ClF3N4O6.C24H20ClF3N4O6/c2*1-30-20-19(21(34)32(23(30)35)12-16(33)13-36-2)31(11-14-6-8-15(25)9-7-14)22(29-20)37-17-4-3-5-18(10-17)38-24(26,27)28/h3-10,16,33H,11-13H2,1-2H3;3-10H,11-13H2,1-2H3
InChIKeyAZTZJKNYGRYLNL-UHFFFAOYSA-N
MW1107.80 g/mol
LogP6.80
Rot. Bonds18

About 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-methoxy-2-oxopropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-methoxy-2-oxopropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 157282094) has the molecular formula C48H42Cl2F6N8O12 and a molecular weight of 1107.80 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-methoxy-2-oxopropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-methoxy-2-oxopropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID157282094
Molecular FormulaC48H42Cl2F6N8O12
Molecular Weight1107.80 g/mol
Exact Mass1106.22
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-methoxy-2-oxopropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCOCC(=O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.COCC(O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C24H22ClF3N4O6.C24H20ClF3N4O6/c2*1-30-20-19(21(34)32(23(30)35)12-16(33)13-36-2)31(11-14-6-8-15(25)9-7-14)22(29-20)37-17-4-3-5-18(10-17)38-24(26,27)28/h3-10,16,33H,11-13H2,1-2H3;3-10H,11-13H2,1-2H3
InChIKeyAZTZJKNYGRYLNL-UHFFFAOYSA-N
XLogP6.80
TPSA216.32 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.80
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Analyze 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-methoxy-2-oxopropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione 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-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
7-(4-chlorobenzyl)-1-(2-hydroxypropyl)-3-methyl-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402471
7-[(4-Chlorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402472
7-(4-chlorobenzyl)-3-methyl-1-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402487

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-methoxy-2-oxopropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-methoxy-2-oxopropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 157282094) is 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-methoxy-2-oxopropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-methoxy-2-oxopropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-methoxy-2-oxopropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is COCC(=O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.COCC(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-hydroxy-3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-methoxy-2-oxopropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is AZTZJKNYGRYLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O6.C24H20ClF3N4O6/c2*1-30-20-19(21(34)32(23(30)35)12-16(33)13-36-2)31(11-14-6-8-15(25)9-7-14)22(29-20)37-17-4-3-5-18(10-17)38-24(26,27)28/h3-10,16,33H,11-13H2,1-2H3;3-10H,11-13H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-methoxy-2-oxopropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-methoxy-2-oxopropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 1107.80 g/mol, XLogP of 6.80, 18 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-methoxy-2-oxopropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 157282094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).