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

C₄₄H₃₅Cl₄F₆IN₈O₆ — CID 158724603

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

7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;iodoethane (PubChem CID 158724603) has the molecular formula C₄₄H₃₅Cl₄F₆IN₈O₆ and a molecular weight of 1154.52 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;iodoethane.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;iodoethane
• PubChem CID: 158724603
• Molecular Formula: C₄₄H₃₅Cl₄F₆IN₈O₆
• Molecular Weight: 1154.52 g/mol
• Exact Mass: 1152.04
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;iodoethane
• SMILES: CCI.CCn1c(=O)c2c(nc(Oc3ccc(Cl)c(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)[nH]c(=O)c2c1nc(Oc1ccc(Cl)c(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C22H17Cl2F3N4O3.C20H13Cl2F3N4O3.C2H5I/c1-3-30-19(32)17-18(29(2)21(30)33)28-20(31(17)11-12-4-6-13(23)7-5-12)34-14-8-9-16(24)15(10-14)22(25,26)27;1-28-16-15(17(30)27-18(28)31)29(9-10-2-4-11(21)5-3-10)19(26-16)32-12-6-7-14(22)13(8-12)20(23,24)25;1-2-3/h4-10H,3,11H2,1-2H3;2-8H,9H2,1H3,(H,27,30,31);2H2,1H3
• InChIKey: IKIMCTFVWUYRQE-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 152.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.52
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;iodoethane?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;iodoethane (CID 158724603) is 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;iodoethane.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;iodoethane?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;iodoethane is CCI.CCn1c(=O)c2c(nc(Oc3ccc(Cl)c(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)[nH]c(=O)c2c1nc(Oc1ccc(Cl)c(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;iodoethane?

The InChIKey is IKIMCTFVWUYRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N4O3.C20H13Cl2F3N4O3.C2H5I/c1-3-30-19(32)17-18(29(2)21(30)33)28-20(31(17)11-12-4-6-13(23)7-5-12)34-14-8-9-16(24)15(10-14)22(25,26)27;1-28-16-15(17(30)27-18(28)31)29(9-10-2-4-11(21)5-3-10)19(26-16)32-12-6-7-14(22)13(8-12)20(23,24)25;1-2-3/h4-10H,3,11H2,1-2H3;2-8H,9H2,1H3,(H,27,30,31);2H2,1H3.

What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;iodoethane?

7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;iodoethane has a molecular weight of 1154.52 g/mol, XLogP of 11.11, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;iodoethane is sourced from PubChem (CID 158724603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158724603 — identifiers, structure, computed properties (public domain)

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