About methyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]prop-2-enoate
methyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]prop-2-enoate (PubChem CID 11341937) has the molecular formula C33H33ClN2O4
and a molecular weight of 557.09 g/mol. Its IUPAC name is methyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]prop-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]prop-2-enoate |
|---|
| PubChem CID | 11341937 |
|---|
| Molecular Formula | C33H33ClN2O4 |
|---|
| Molecular Weight | 557.09 g/mol |
|---|
| Exact Mass | 556.21 |
|---|
| IUPAC Name | methyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]prop-2-enoate |
|---|
| SMILES | COC(=O)/C=C/c1cn(C2CCCCC2)c(-c2ccc(OCc3cc(OC)ccc3-c3ccc(Cl)cc3)cc2)n1 |
|---|
| InChI | InChI=1S/C33H33ClN2O4/c1-38-30-17-18-31(23-8-12-26(34)13-9-23)25(20-30)22-40-29-15-10-24(11-16-29)33-35-27(14-19-32(37)39-2)21-36(33)28-6-4-3-5-7-28/h8-21,28H,3-7,22H2,1-2H3/b19-14+ |
|---|
| InChIKey | JGGXFOWDLDICRY-XMHGGMMESA-N |
|---|
| XLogP | 8.15 |
|---|
| TPSA | 62.58 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 557.09 |
| LogP ≤ 5 | 8.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze methyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]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 methyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]prop-2-enoate (CID 11341937) is methyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]prop-2-enoate is COC(=O)/C=C/c1cn(C2CCCCC2)c(-c2ccc(OCc3cc(OC)ccc3-c3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of methyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]prop-2-enoate?
The InChIKey is JGGXFOWDLDICRY-XMHGGMMESA-N. The full InChI is InChI=1S/C33H33ClN2O4/c1-38-30-17-18-31(23-8-12-26(34)13-9-23)25(20-30)22-40-29-15-10-24(11-16-29)33-35-27(14-19-32(37)39-2)21-36(33)28-6-4-3-5-7-28/h8-21,28H,3-7,22H2,1-2H3/b19-14+.
What are the key properties of methyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]prop-2-enoate?
methyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]prop-2-enoate has a molecular weight of 557.09 g/mol, XLogP of 8.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 11341937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).