About methyl 2-[3-chloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate
methyl 2-[3-chloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate (PubChem CID 169323875) has the molecular formula C30H30Cl3NO6
and a molecular weight of 606.93 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate.
Molecular Properties
| Compound Name | methyl 2-[3-chloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate |
|---|
| PubChem CID | 169323875 |
|---|
| Molecular Formula | C30H30Cl3NO6 |
|---|
| Molecular Weight | 606.93 g/mol |
|---|
| Exact Mass | 605.11 |
|---|
| IUPAC Name | methyl 2-[3-chloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate |
|---|
| SMILES | COC(=O)CCc1cc(Cl)c(OCC/C=C/CCOc2ccc(Nc3ccccc3C(=O)OC)cc2Cl)c(Cl)c1 |
|---|
| InChI | InChI=1S/C30H30Cl3NO6/c1-37-28(35)14-11-20-17-24(32)29(25(33)18-20)40-16-8-4-3-7-15-39-27-13-12-21(19-23(27)31)34-26-10-6-5-9-22(26)30(36)38-2/h3-6,9-10,12-13,17-19,34H,7-8,11,14-16H2,1-2H3/b4-3+ |
|---|
| InChIKey | HITYXFUBUFUZIC-ONEGZZNKSA-N |
|---|
| XLogP | 8.08 |
|---|
| TPSA | 83.09 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 606.93 |
| LogP ≤ 5 | 8.08 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze methyl 2-[3-chloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate 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 methyl 2-[3-chloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate?
The IUPAC name of methyl 2-[3-chloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate (CID 169323875) is methyl 2-[3-chloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate.
What is the SMILES notation for methyl 2-[3-chloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate?
The canonical SMILES for methyl 2-[3-chloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate is COC(=O)CCc1cc(Cl)c(OCC/C=C/CCOc2ccc(Nc3ccccc3C(=O)OC)cc2Cl)c(Cl)c1.
What is the InChIKey of methyl 2-[3-chloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate?
The InChIKey is HITYXFUBUFUZIC-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H30Cl3NO6/c1-37-28(35)14-11-20-17-24(32)29(25(33)18-20)40-16-8-4-3-7-15-39-27-13-12-21(19-23(27)31)34-26-10-6-5-9-22(26)30(36)38-2/h3-6,9-10,12-13,17-19,34H,7-8,11,14-16H2,1-2H3/b4-3+.
What are the key properties of methyl 2-[3-chloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate?
methyl 2-[3-chloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate has a molecular weight of 606.93 g/mol, XLogP of 8.08, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate is sourced from PubChem (CID 169323875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).