About tert-butyl N-[2-[[4-[2-[3,5-dichloro-4-[3-chloro-2-(methoxymethoxy)propoxy]phenyl]ethyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate
tert-butyl N-[2-[[4-[2-[3,5-dichloro-4-[3-chloro-2-(methoxymethoxy)propoxy]phenyl]ethyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate (PubChem CID 156534474) has the molecular formula C29H38Cl3NO8S
and a molecular weight of 667.05 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[2-[3,5-dichloro-4-[3-chloro-2-(methoxymethoxy)propoxy]phenyl]ethyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[[4-[2-[3,5-dichloro-4-[3-chloro-2-(methoxymethoxy)propoxy]phenyl]ethyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate |
|---|
| PubChem CID | 156534474 |
|---|
| Molecular Formula | C29H38Cl3NO8S |
|---|
| Molecular Weight | 667.05 g/mol |
|---|
| Exact Mass | 665.14 |
|---|
| IUPAC Name | tert-butyl N-[2-[[4-[2-[3,5-dichloro-4-[3-chloro-2-(methoxymethoxy)propoxy]phenyl]ethyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate |
|---|
| SMILES | C=C(COc1ccc(CCc2cc(Cl)c(OCC(CCl)OCOC)c(Cl)c2)cc1)CN(C(=O)OC(C)(C)C)S(C)(=O)=O |
|---|
| InChI | InChI=1S/C29H38Cl3NO8S/c1-20(16-33(42(6,35)36)28(34)41-29(2,3)4)17-38-23-11-9-21(10-12-23)7-8-22-13-25(31)27(26(32)14-22)39-18-24(15-30)40-19-37-5/h9-14,24H,1,7-8,15-19H2,2-6H3 |
|---|
| InChIKey | OLHADHZRTMZPCQ-UHFFFAOYSA-N |
|---|
| XLogP | 6.52 |
|---|
| TPSA | 100.60 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 16 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 667.05 |
| LogP ≤ 5 | 6.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl N-[2-[[4-[2-[3,5-dichloro-4-[3-chloro-2-(methoxymethoxy)propoxy]phenyl]ethyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[[4-[2-[3,5-dichloro-4-[3-chloro-2-(methoxymethoxy)propoxy]phenyl]ethyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate?
The IUPAC name of tert-butyl N-[2-[[4-[2-[3,5-dichloro-4-[3-chloro-2-(methoxymethoxy)propoxy]phenyl]ethyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate (CID 156534474) is tert-butyl N-[2-[[4-[2-[3,5-dichloro-4-[3-chloro-2-(methoxymethoxy)propoxy]phenyl]ethyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[2-[3,5-dichloro-4-[3-chloro-2-(methoxymethoxy)propoxy]phenyl]ethyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[2-[3,5-dichloro-4-[3-chloro-2-(methoxymethoxy)propoxy]phenyl]ethyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate is C=C(COc1ccc(CCc2cc(Cl)c(OCC(CCl)OCOC)c(Cl)c2)cc1)CN(C(=O)OC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[2-[[4-[2-[3,5-dichloro-4-[3-chloro-2-(methoxymethoxy)propoxy]phenyl]ethyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate?
The InChIKey is OLHADHZRTMZPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl3NO8S/c1-20(16-33(42(6,35)36)28(34)41-29(2,3)4)17-38-23-11-9-21(10-12-23)7-8-22-13-25(31)27(26(32)14-22)39-18-24(15-30)40-19-37-5/h9-14,24H,1,7-8,15-19H2,2-6H3.
What are the key properties of tert-butyl N-[2-[[4-[2-[3,5-dichloro-4-[3-chloro-2-(methoxymethoxy)propoxy]phenyl]ethyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate?
tert-butyl N-[2-[[4-[2-[3,5-dichloro-4-[3-chloro-2-(methoxymethoxy)propoxy]phenyl]ethyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate has a molecular weight of 667.05 g/mol, XLogP of 6.52, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[2-[3,5-dichloro-4-[3-chloro-2-(methoxymethoxy)propoxy]phenyl]ethyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate is sourced from PubChem (CID 156534474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).