7-[(4-chlorophenyl)methyl]-8-[3-[difluoro(iodo)methoxy]phenoxy]-1-(3-methoxy-2-oxopropyl)-3-methylpurine-2,6-dione

C24H20ClF2IN4O6 — CID 130445363

About 7-[(4-chlorophenyl)methyl]-8-[3-[difluoro(iodo)methoxy]phenoxy]-1-(3-methoxy-2-oxopropyl)-3-methylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[3-[difluoro(iodo)methoxy]phenoxy]-1-(3-methoxy-2-oxopropyl)-3-methylpurine-2,6-dione (PubChem CID 130445363) has the molecular formula C24H20ClF2IN4O6 and a molecular weight of 660.80 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[3-[difluoro(iodo)methoxy]phenoxy]-1-(3-methoxy-2-oxopropyl)-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-8-[3-[difluoro(iodo)methoxy]phenoxy]-1-(3-methoxy-2-oxopropyl)-3-methylpurine-2,6-dione
• PubChem CID: 130445363
• Molecular Formula: C24H20ClF2IN4O6
• Molecular Weight: 660.80 g/mol
• Exact Mass: 660.01
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-8-[3-[difluoro(iodo)methoxy]phenoxy]-1-(3-methoxy-2-oxopropyl)-3-methylpurine-2,6-dione
• SMILES: COCC(=O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)I)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
• InChI: InChI=1S/C24H20ClF2IN4O6/c1-30-20-19(21(34)32(23(30)35)12-16(33)13-36-2)31(11-14-6-8-15(25)9-7-14)22(29-20)37-17-4-3-5-18(10-17)38-24(26,27)28/h3-10H,11-13H2,1-2H3
• InChIKey: LLOWCNHLWDAGMM-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 106.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.80
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[3-[difluoro(iodo)methoxy]phenoxy]-1-(3-methoxy-2-oxopropyl)-3-methylpurine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-[difluoro(iodo)methoxy]phenoxy]-1-(3-methoxy-2-oxopropyl)-3-methylpurine-2,6-dione (CID 130445363) is 7-[(4-chlorophenyl)methyl]-8-[3-[difluoro(iodo)methoxy]phenoxy]-1-(3-methoxy-2-oxopropyl)-3-methylpurine-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[3-[difluoro(iodo)methoxy]phenoxy]-1-(3-methoxy-2-oxopropyl)-3-methylpurine-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[3-[difluoro(iodo)methoxy]phenoxy]-1-(3-methoxy-2-oxopropyl)-3-methylpurine-2,6-dione is COCC(=O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)I)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[3-[difluoro(iodo)methoxy]phenoxy]-1-(3-methoxy-2-oxopropyl)-3-methylpurine-2,6-dione?

The InChIKey is LLOWCNHLWDAGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2IN4O6/c1-30-20-19(21(34)32(23(30)35)12-16(33)13-36-2)31(11-14-6-8-15(25)9-7-14)22(29-20)37-17-4-3-5-18(10-17)38-24(26,27)28/h3-10H,11-13H2,1-2H3.

What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[3-[difluoro(iodo)methoxy]phenoxy]-1-(3-methoxy-2-oxopropyl)-3-methylpurine-2,6-dione?

7-[(4-chlorophenyl)methyl]-8-[3-[difluoro(iodo)methoxy]phenoxy]-1-(3-methoxy-2-oxopropyl)-3-methylpurine-2,6-dione has a molecular weight of 660.80 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-8-[3-[difluoro(iodo)methoxy]phenoxy]-1-(3-methoxy-2-oxopropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 130445363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).