About [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate
[6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate (PubChem CID 174182819) has the molecular formula C33H30Cl2O4
and a molecular weight of 561.51 g/mol. Its IUPAC name is [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate.
Molecular Properties
| Compound Name | [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate |
|---|
| PubChem CID | 174182819 |
|---|
| Molecular Formula | C33H30Cl2O4 |
|---|
| Molecular Weight | 561.51 g/mol |
|---|
| Exact Mass | 560.15 |
|---|
| IUPAC Name | [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate |
|---|
| SMILES | C=C/C=C\C1=C(CCl)C(c2c(C)cccc2Cl)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1C |
|---|
| InChI | InChI=1S/C33H30Cl2O4/c1-4-5-18-25-22(3)30(38-32(36)23-14-8-6-9-15-23)31(39-33(37)24-16-10-7-11-17-24)29(26(25)20-34)28-21(2)13-12-19-27(28)35/h4-19,22,29-31H,1,20H2,2-3H3/b18-5- |
|---|
| InChIKey | XHNUZCLMZYMAOJ-DVZOWYKESA-N |
|---|
| XLogP | 8.11 |
|---|
| TPSA | 52.60 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 561.51 |
| LogP ≤ 5 | 8.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
|---|
Analyze [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] 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 [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate?
The IUPAC name of [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate (CID 174182819) is [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate.
What is the SMILES notation for [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate?
The canonical SMILES for [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate is C=C/C=C\C1=C(CCl)C(c2c(C)cccc2Cl)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1C.
What is the InChIKey of [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate?
The InChIKey is XHNUZCLMZYMAOJ-DVZOWYKESA-N. The full InChI is InChI=1S/C33H30Cl2O4/c1-4-5-18-25-22(3)30(38-32(36)23-14-8-6-9-15-23)31(39-33(37)24-16-10-7-11-17-24)29(26(25)20-34)28-21(2)13-12-19-27(28)35/h4-19,22,29-31H,1,20H2,2-3H3/b18-5-.
What are the key properties of [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate?
[6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate has a molecular weight of 561.51 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-benzoyloxy-3-[(1Z)-buta-1,3-dienyl]-4-(chloromethyl)-5-(2-chloro-6-methylphenyl)-2-methylcyclohex-3-en-1-yl] benzoate is sourced from PubChem (CID 174182819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).