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

C25H20Cl2F6N4O5 — CID 90440846

IUPAC8-[4-chloro-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)c(Cl)c(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H20Cl2F6N4O5/c1-35-20-19(21(39)36(23(35)40)6-8-41-9-7-38)37(12-13-2-4-14(26)5-3-13)22(34-20)42-15-10-16(24(28,29)30)18(27)17(11-15)25(31,32)33/h2-5,10-11,38H,6-9,12H2,1H3
InChIKeyMCYGVGDWNVWICQ-UHFFFAOYSA-N
MW641.35 g/mol
LogP5.09
Rot. Bonds9

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

8-[4-chloro-3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione (PubChem CID 90440846) has the molecular formula C25H20Cl2F6N4O5 and a molecular weight of 641.35 g/mol. Its IUPAC name is 8-[4-chloro-3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-chloro-3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione
PubChem CID90440846
Molecular FormulaC25H20Cl2F6N4O5
Molecular Weight641.35 g/mol
Exact Mass640.07
IUPAC Name8-[4-chloro-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)c(Cl)c(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H20Cl2F6N4O5/c1-35-20-19(21(39)36(23(35)40)6-8-41-9-7-38)37(12-13-2-4-14(26)5-3-13)22(34-20)42-15-10-16(24(28,29)30)18(27)17(11-15)25(31,32)33/h2-5,10-11,38H,6-9,12H2,1H3
InChIKeyMCYGVGDWNVWICQ-UHFFFAOYSA-N
XLogP5.09
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.35
LogP ≤ 55.09
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-[4-chloro-3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[4-chloro-3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione (CID 90440846) is 8-[4-chloro-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-[4-chloro-3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[4-chloro-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)c(Cl)c(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 8-[4-chloro-3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione?
The InChIKey is MCYGVGDWNVWICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F6N4O5/c1-35-20-19(21(39)36(23(35)40)6-8-41-9-7-38)37(12-13-2-4-14(26)5-3-13)22(34-20)42-15-10-16(24(28,29)30)18(27)17(11-15)25(31,32)33/h2-5,10-11,38H,6-9,12H2,1H3.
What are the key properties of 8-[4-chloro-3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione?
8-[4-chloro-3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione has a molecular weight of 641.35 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-chloro-3,5-bis(trifluoromethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 90440846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).