7-[(4-chlorophenyl)methyl]-8-[2-fluoro-5-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

C23H19ClF4N4O5 — CID 90402715

IUPAC7-[(4-chlorophenyl)methyl]-8-[2-fluoro-5-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cc(OC(F)(F)F)ccc1F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H19ClF4N4O5/c1-30-19-18(20(34)31(22(30)35)9-2-10-33)32(12-13-3-5-14(24)6-4-13)21(29-19)36-17-11-15(7-8-16(17)25)37-23(26,27)28/h3-8,11,33H,2,9-10,12H2,1H3
InChIKeyDFBYKBVWQPUTOX-UHFFFAOYSA-N
MW542.87 g/mol
LogP3.81
Rot. Bonds8

About 7-[(4-chlorophenyl)methyl]-8-[2-fluoro-5-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[2-fluoro-5-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 90402715) has the molecular formula C23H19ClF4N4O5 and a molecular weight of 542.87 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[2-fluoro-5-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[2-fluoro-5-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
PubChem CID90402715
Molecular FormulaC23H19ClF4N4O5
Molecular Weight542.87 g/mol
Exact Mass542.10
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[2-fluoro-5-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cc(OC(F)(F)F)ccc1F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H19ClF4N4O5/c1-30-19-18(20(34)31(22(30)35)9-2-10-33)32(12-13-3-5-14(24)6-4-13)21(29-19)36-17-11-15(7-8-16(17)25)37-23(26,27)28/h3-8,11,33H,2,9-10,12H2,1H3
InChIKeyDFBYKBVWQPUTOX-UHFFFAOYSA-N
XLogP3.81
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.87
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[2-fluoro-5-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[2-fluoro-5-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (CID 90402715) is 7-[(4-chlorophenyl)methyl]-8-[2-fluoro-5-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[2-fluoro-5-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[2-fluoro-5-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cc(OC(F)(F)F)ccc1F)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[2-fluoro-5-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is DFBYKBVWQPUTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N4O5/c1-30-19-18(20(34)31(22(30)35)9-2-10-33)32(12-13-3-5-14(24)6-4-13)21(29-19)36-17-11-15(7-8-16(17)25)37-23(26,27)28/h3-8,11,33H,2,9-10,12H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[2-fluoro-5-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[2-fluoro-5-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 542.87 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[2-fluoro-5-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 90402715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).