7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione

C24H22ClF3N4O6 — CID 90402729

IUPAC7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCO)c(=O)c2c1nc(OCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H22ClF3N4O6/c1-30-20-19(21(34)31(9-10-33)23(30)35)32(14-15-5-7-16(25)8-6-15)22(29-20)37-12-11-36-17-3-2-4-18(13-17)38-24(26,27)28/h2-8,13,33H,9-12,14H2,1H3
InChIKeyXOOHIHOQGDJLFS-UHFFFAOYSA-N
MW554.91 g/mol
LogP2.95
Rot. Bonds10

About 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (PubChem CID 90402729) has the molecular formula C24H22ClF3N4O6 and a molecular weight of 554.91 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
PubChem CID90402729
Molecular FormulaC24H22ClF3N4O6
Molecular Weight554.91 g/mol
Exact Mass554.12
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCO)c(=O)c2c1nc(OCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H22ClF3N4O6/c1-30-20-19(21(34)31(9-10-33)23(30)35)32(14-15-5-7-16(25)8-6-15)22(29-20)37-12-11-36-17-3-2-4-18(13-17)38-24(26,27)28/h2-8,13,33H,9-12,14H2,1H3
InChIKeyXOOHIHOQGDJLFS-UHFFFAOYSA-N
XLogP2.95
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.91
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (CID 90402729) is 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is Cn1c(=O)n(CCO)c(=O)c2c1nc(OCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The InChIKey is XOOHIHOQGDJLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O6/c1-30-20-19(21(34)31(9-10-33)23(30)35)32(14-15-5-7-16(25)8-6-15)22(29-20)37-12-11-36-17-3-2-4-18(13-17)38-24(26,27)28/h2-8,13,33H,9-12,14H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione has a molecular weight of 554.91 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is sourced from PubChem (CID 90402729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).