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

C23H24Cl3NO5S — CID 146520539

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

5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methyl-4-methylsulfonyl-1,3-oxazole (PubChem CID 146520539) has the molecular formula C23H24Cl3NO5S and a molecular weight of 532.87 g/mol. Its IUPAC name is 5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methyl-4-methylsulfonyl-1,3-oxazole.

Molecular Properties

• Compound Name: 5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methyl-4-methylsulfonyl-1,3-oxazole
• PubChem CID: 146520539
• Molecular Formula: C23H24Cl3NO5S
• Molecular Weight: 532.87 g/mol
• Exact Mass: 531.04
• IUPAC Name: 5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methyl-4-methylsulfonyl-1,3-oxazole
• SMILES: Cc1nc(S(C)(=O)=O)c(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(Cl)c3)cc2)o1
• InChI: InChI=1S/C23H24Cl3NO5S/c1-14-27-22(33(4,28)29)20(32-14)13-31-17-7-5-15(6-8-17)23(2,3)16-11-18(25)21(19(26)12-16)30-10-9-24/h5-8,11-12H,9-10,13H2,1-4H3
• InChIKey: QVPUHVIYPWMGHE-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 78.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.87
LogP ≤ 5	6.22
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]-2-methyl-4-methylsulfonyl-1,3-oxazole?

The IUPAC name of 5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methyl-4-methylsulfonyl-1,3-oxazole (CID 146520539) is 5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methyl-4-methylsulfonyl-1,3-oxazole.

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

The canonical SMILES for 5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methyl-4-methylsulfonyl-1,3-oxazole is Cc1nc(S(C)(=O)=O)c(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(Cl)c3)cc2)o1.

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

The InChIKey is QVPUHVIYPWMGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl3NO5S/c1-14-27-22(33(4,28)29)20(32-14)13-31-17-7-5-15(6-8-17)23(2,3)16-11-18(25)21(19(26)12-16)30-10-9-24/h5-8,11-12H,9-10,13H2,1-4H3.

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

5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methyl-4-methylsulfonyl-1,3-oxazole has a molecular weight of 532.87 g/mol, XLogP of 6.22, 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]-2-methyl-4-methylsulfonyl-1,3-oxazole is sourced from PubChem (CID 146520539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).