tert-butyl N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]-N-methylsulfonylcarbamate

C28H31Cl2N3O7S — CID 146521686

About tert-butyl N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]-N-methylsulfonylcarbamate

tert-butyl N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]-N-methylsulfonylcarbamate (PubChem CID 146521686) has the molecular formula C28H31Cl2N3O7S and a molecular weight of 624.54 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]-N-methylsulfonylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]-N-methylsulfonylcarbamate
• PubChem CID: 146521686
• Molecular Formula: C28H31Cl2N3O7S
• Molecular Weight: 624.54 g/mol
• Exact Mass: 623.13
• IUPAC Name: tert-butyl N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]-N-methylsulfonylcarbamate
• SMILES: CC(C)(C)OC(=O)N(c1coc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)n1)S(C)(=O)=O
• InChI: InChI=1S/C28H31Cl2N3O7S/c1-27(2,3)40-26(34)33(41(6,35)36)23-16-39-24(32-23)17-38-21-9-7-19(8-10-21)28(4,5)20-13-18(15-31)25(22(30)14-20)37-12-11-29/h7-10,13-14,16H,11-12,17H2,1-6H3
• InChIKey: MLNDBDLVCXLSQZ-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 131.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.54
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]-N-methylsulfonylcarbamate?

The IUPAC name of tert-butyl N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]-N-methylsulfonylcarbamate (CID 146521686) is tert-butyl N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]-N-methylsulfonylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]-N-methylsulfonylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]-N-methylsulfonylcarbamate is CC(C)(C)OC(=O)N(c1coc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)n1)S(C)(=O)=O.

What is the InChIKey of tert-butyl N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]-N-methylsulfonylcarbamate?

The InChIKey is MLNDBDLVCXLSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O7S/c1-27(2,3)40-26(34)33(41(6,35)36)23-16-39-24(32-23)17-38-21-9-7-19(8-10-21)28(4,5)20-13-18(15-31)25(22(30)14-20)37-12-11-29/h7-10,13-14,16H,11-12,17H2,1-6H3.

What are the key properties of tert-butyl N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]-N-methylsulfonylcarbamate?

tert-butyl N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]-N-methylsulfonylcarbamate has a molecular weight of 624.54 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]-N-methylsulfonylcarbamate is sourced from PubChem (CID 146521686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).