5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1-methyl-2-methylsulfonylimidazole

C23H25Cl3N2O4S — CID 146536002

About 5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1-methyl-2-methylsulfonylimidazole

5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1-methyl-2-methylsulfonylimidazole (PubChem CID 146536002) has the molecular formula C23H25Cl3N2O4S and a molecular weight of 531.89 g/mol. Its IUPAC name is 5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1-methyl-2-methylsulfonylimidazole.

Molecular Properties

• Compound Name: 5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1-methyl-2-methylsulfonylimidazole
• PubChem CID: 146536002
• Molecular Formula: C23H25Cl3N2O4S
• Molecular Weight: 531.89 g/mol
• Exact Mass: 530.06
• IUPAC Name: 5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1-methyl-2-methylsulfonylimidazole
• SMILES: Cn1c(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(Cl)c3)cc2)cnc1S(C)(=O)=O
• InChI: InChI=1S/C23H25Cl3N2O4S/c1-23(2,16-11-19(25)21(20(26)12-16)31-10-9-24)15-5-7-18(8-6-15)32-14-17-13-27-22(28(17)3)33(4,29)30/h5-8,11-13H,9-10,14H2,1-4H3
• InChIKey: UCAJZVCUZCKXLC-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.89
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1-methyl-2-methylsulfonylimidazole?

The IUPAC name of 5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1-methyl-2-methylsulfonylimidazole (CID 146536002) is 5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1-methyl-2-methylsulfonylimidazole.

What is the SMILES notation for 5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1-methyl-2-methylsulfonylimidazole?

The canonical SMILES for 5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1-methyl-2-methylsulfonylimidazole is Cn1c(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(Cl)c3)cc2)cnc1S(C)(=O)=O.

What is the InChIKey of 5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1-methyl-2-methylsulfonylimidazole?

The InChIKey is UCAJZVCUZCKXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl3N2O4S/c1-23(2,16-11-19(25)21(20(26)12-16)31-10-9-24)15-5-7-18(8-6-15)32-14-17-13-27-22(28(17)3)33(4,29)30/h5-8,11-13H,9-10,14H2,1-4H3.

What are the key properties of 5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1-methyl-2-methylsulfonylimidazole?

5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1-methyl-2-methylsulfonylimidazole has a molecular weight of 531.89 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1-methyl-2-methylsulfonylimidazole is sourced from PubChem (CID 146536002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).