8-[3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione

C25H21ClF6N4O5 — CID 90402624

IUPAC8-[3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCOCCO)c(=O)c2c1nc(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H21ClF6N4O5/c1-34-20-19(21(38)35(23(34)39)6-8-40-9-7-37)36(13-14-2-4-17(26)5-3-14)22(33-20)41-18-11-15(24(27,28)29)10-16(12-18)25(30,31)32/h2-5,10-12,37H,6-9,13H2,1H3
InChIKeyBBEYAHRURAKGHU-UHFFFAOYSA-N
MW606.91 g/mol
LogP4.44
Rot. Bonds9

About 8-[3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione

8-[3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione (PubChem CID 90402624) has the molecular formula C25H21ClF6N4O5 and a molecular weight of 606.91 g/mol. Its IUPAC name is 8-[3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione
PubChem CID90402624
Molecular FormulaC25H21ClF6N4O5
Molecular Weight606.91 g/mol
Exact Mass606.11
IUPAC Name8-[3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCOCCO)c(=O)c2c1nc(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H21ClF6N4O5/c1-34-20-19(21(38)35(23(34)39)6-8-40-9-7-37)36(13-14-2-4-17(26)5-3-14)22(33-20)41-18-11-15(24(27,28)29)10-16(12-18)25(30,31)32/h2-5,10-12,37H,6-9,13H2,1H3
InChIKeyBBEYAHRURAKGHU-UHFFFAOYSA-N
XLogP4.44
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.91
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione (CID 90402624) is 8-[3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione is Cn1c(=O)n(CCOCCO)c(=O)c2c1nc(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 8-[3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione?
The InChIKey is BBEYAHRURAKGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF6N4O5/c1-34-20-19(21(38)35(23(34)39)6-8-40-9-7-37)36(13-14-2-4-17(26)5-3-14)22(33-20)41-18-11-15(24(27,28)29)10-16(12-18)25(30,31)32/h2-5,10-12,37H,6-9,13H2,1H3.
What are the key properties of 8-[3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione?
8-[3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione has a molecular weight of 606.91 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 90402624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).