About 6-[4-[2-[4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorophenyl]ethyl]phenoxy]hexyl prop-2-enoate
6-[4-[2-[4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorophenyl]ethyl]phenoxy]hexyl prop-2-enoate (PubChem CID 20586879) has the molecular formula C38H46F2O6
and a molecular weight of 636.78 g/mol. Its IUPAC name is 6-[4-[2-[4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorophenyl]ethyl]phenoxy]hexyl prop-2-enoate.
Molecular Properties
| Compound Name | 6-[4-[2-[4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorophenyl]ethyl]phenoxy]hexyl prop-2-enoate |
|---|
| PubChem CID | 20586879 |
|---|
| Molecular Formula | C38H46F2O6 |
|---|
| Molecular Weight | 636.78 g/mol |
|---|
| Exact Mass | 636.33 |
|---|
| IUPAC Name | 6-[4-[2-[4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorophenyl]ethyl]phenoxy]hexyl prop-2-enoate |
|---|
| SMILES | C=COCOCCCCCCOc1ccc(-c2ccc(CCc3ccc(OCCCCCCOC(=O)C=C)cc3)c(F)c2F)cc1 |
|---|
| InChI | InChI=1S/C38H46F2O6/c1-3-36(41)46-28-12-8-7-11-26-44-33-20-14-30(15-21-33)13-16-32-19-24-35(38(40)37(32)39)31-17-22-34(23-18-31)45-27-10-6-5-9-25-43-29-42-4-2/h3-4,14-15,17-24H,1-2,5-13,16,25-29H2 |
|---|
| InChIKey | VKDOBKPNBUWDHQ-UHFFFAOYSA-N |
|---|
| XLogP | 9.16 |
|---|
| TPSA | 63.22 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 24 |
|---|
| Heavy Atoms | 46 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 636.78 |
| LogP ≤ 5 | 9.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze 6-[4-[2-[4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorophenyl]ethyl]phenoxy]hexyl prop-2-enoate 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 6-[4-[2-[4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorophenyl]ethyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[2-[4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorophenyl]ethyl]phenoxy]hexyl prop-2-enoate (CID 20586879) is 6-[4-[2-[4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorophenyl]ethyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[2-[4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorophenyl]ethyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[2-[4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorophenyl]ethyl]phenoxy]hexyl prop-2-enoate is C=COCOCCCCCCOc1ccc(-c2ccc(CCc3ccc(OCCCCCCOC(=O)C=C)cc3)c(F)c2F)cc1.
What is the InChIKey of 6-[4-[2-[4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorophenyl]ethyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is VKDOBKPNBUWDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F2O6/c1-3-36(41)46-28-12-8-7-11-26-44-33-20-14-30(15-21-33)13-16-32-19-24-35(38(40)37(32)39)31-17-22-34(23-18-31)45-27-10-6-5-9-25-43-29-42-4-2/h3-4,14-15,17-24H,1-2,5-13,16,25-29H2.
What are the key properties of 6-[4-[2-[4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorophenyl]ethyl]phenoxy]hexyl prop-2-enoate?
6-[4-[2-[4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorophenyl]ethyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 636.78 g/mol, XLogP of 9.16, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorophenyl]ethyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 20586879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).