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

C24H25Cl3N2O4S — CID 146520289

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

5-[[4-[2-[3,5-dichloro-4-(3-chloropyrrolidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole (PubChem CID 146520289) has the molecular formula C24H25Cl3N2O4S and a molecular weight of 543.90 g/mol. Its IUPAC name is 5-[[4-[2-[3,5-dichloro-4-(3-chloropyrrolidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole.

Molecular Properties

• Compound Name: 5-[[4-[2-[3,5-dichloro-4-(3-chloropyrrolidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
• PubChem CID: 146520289
• Molecular Formula: C24H25Cl3N2O4S
• Molecular Weight: 543.90 g/mol
• Exact Mass: 542.06
• IUPAC Name: 5-[[4-[2-[3,5-dichloro-4-(3-chloropyrrolidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
• SMILES: CC(C)(c1ccc(OCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(N2CCC(Cl)C2)c(Cl)c1
• InChI: InChI=1S/C24H25Cl3N2O4S/c1-24(2,16-10-19(26)22(20(27)11-16)29-9-8-17(25)12-29)15-4-6-18(7-5-15)32-13-21-23(28-14-33-21)34(3,30)31/h4-7,10-11,14,17H,8-9,12-13H2,1-3H3
• InChIKey: VGGDXCIAFKLGQF-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 72.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.90
LogP ≤ 5	6.11
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-(3-chloropyrrolidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?

The IUPAC name of 5-[[4-[2-[3,5-dichloro-4-(3-chloropyrrolidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole (CID 146520289) is 5-[[4-[2-[3,5-dichloro-4-(3-chloropyrrolidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole.

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

The canonical SMILES for 5-[[4-[2-[3,5-dichloro-4-(3-chloropyrrolidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole is CC(C)(c1ccc(OCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(N2CCC(Cl)C2)c(Cl)c1.

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

The InChIKey is VGGDXCIAFKLGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl3N2O4S/c1-24(2,16-10-19(26)22(20(27)11-16)29-9-8-17(25)12-29)15-4-6-18(7-5-15)32-13-21-23(28-14-33-21)34(3,30)31/h4-7,10-11,14,17H,8-9,12-13H2,1-3H3.

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

5-[[4-[2-[3,5-dichloro-4-(3-chloropyrrolidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole has a molecular weight of 543.90 g/mol, XLogP of 6.11, 7 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-(3-chloropyrrolidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole is sourced from PubChem (CID 146520289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).