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

C24H22ClF3N4O5 — CID 90402754

IUPAC7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCOCCO)c(=O)c2c1nc(Oc1cccc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H22ClF3N4O5/c1-30-20-19(21(34)31(23(30)35)9-11-36-12-10-33)32(14-15-5-7-17(25)8-6-15)22(29-20)37-18-4-2-3-16(13-18)24(26,27)28/h2-8,13,33H,9-12,14H2,1H3
InChIKeyJLZJWYHUZQELOL-UHFFFAOYSA-N
MW538.91 g/mol
LogP3.42
Rot. Bonds9

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

7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione (PubChem CID 90402754) has the molecular formula C24H22ClF3N4O5 and a molecular weight of 538.91 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
PubChem CID90402754
Molecular FormulaC24H22ClF3N4O5
Molecular Weight538.91 g/mol
Exact Mass538.12
IUPAC Name7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCOCCO)c(=O)c2c1nc(Oc1cccc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H22ClF3N4O5/c1-30-20-19(21(34)31(23(30)35)9-11-36-12-10-33)32(14-15-5-7-17(25)8-6-15)22(29-20)37-18-4-2-3-16(13-18)24(26,27)28/h2-8,13,33H,9-12,14H2,1H3
InChIKeyJLZJWYHUZQELOL-UHFFFAOYSA-N
XLogP3.42
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.91
LogP ≤ 53.42
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 7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione (CID 90402754) is 7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione is Cn1c(=O)n(CCOCCO)c(=O)c2c1nc(Oc1cccc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The InChIKey is JLZJWYHUZQELOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O5/c1-30-20-19(21(34)31(23(30)35)9-11-36-12-10-33)32(14-15-5-7-17(25)8-6-15)22(29-20)37-18-4-2-3-16(13-18)24(26,27)28/h2-8,13,33H,9-12,14H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione has a molecular weight of 538.91 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).