About [3-[2-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]-4-methyl-4-phenylpentan-2-yl]phenyl] 2-methylprop-2-enoate
[3-[2-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]-4-methyl-4-phenylpentan-2-yl]phenyl] 2-methylprop-2-enoate (PubChem CID 69459518) has the molecular formula C34H32FN3O3
and a molecular weight of 549.65 g/mol. Its IUPAC name is [3-[2-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]-4-methyl-4-phenylpentan-2-yl]phenyl] 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | [3-[2-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]-4-methyl-4-phenylpentan-2-yl]phenyl] 2-methylprop-2-enoate |
|---|
| PubChem CID | 69459518 |
|---|
| Molecular Formula | C34H32FN3O3 |
|---|
| Molecular Weight | 549.65 g/mol |
|---|
| Exact Mass | 549.24 |
|---|
| IUPAC Name | [3-[2-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]-4-methyl-4-phenylpentan-2-yl]phenyl] 2-methylprop-2-enoate |
|---|
| SMILES | C=C(C)C(=O)Oc1cccc(C(C)(CC(C)(C)c2ccccc2)c2cccc(-n3nc4ccc(F)cc4n3)c2O)c1 |
|---|
| InChI | InChI=1S/C34H32FN3O3/c1-22(2)32(40)41-26-14-9-13-24(19-26)34(5,21-33(3,4)23-11-7-6-8-12-23)27-15-10-16-30(31(27)39)38-36-28-18-17-25(35)20-29(28)37-38/h6-20,39H,1,21H2,2-5H3 |
|---|
| InChIKey | YTEJKKJHEJHRFH-UHFFFAOYSA-N |
|---|
| XLogP | 7.42 |
|---|
| TPSA | 77.24 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 549.65 |
| LogP ≤ 5 | 7.42 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
Analyze [3-[2-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]-4-methyl-4-phenylpentan-2-yl]phenyl] 2-methylprop-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 [3-[2-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]-4-methyl-4-phenylpentan-2-yl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[2-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]-4-methyl-4-phenylpentan-2-yl]phenyl] 2-methylprop-2-enoate (CID 69459518) is [3-[2-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]-4-methyl-4-phenylpentan-2-yl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[2-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]-4-methyl-4-phenylpentan-2-yl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[2-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]-4-methyl-4-phenylpentan-2-yl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cccc(C(C)(CC(C)(C)c2ccccc2)c2cccc(-n3nc4ccc(F)cc4n3)c2O)c1.
What is the InChIKey of [3-[2-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]-4-methyl-4-phenylpentan-2-yl]phenyl] 2-methylprop-2-enoate?
The InChIKey is YTEJKKJHEJHRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O3/c1-22(2)32(40)41-26-14-9-13-24(19-26)34(5,21-33(3,4)23-11-7-6-8-12-23)27-15-10-16-30(31(27)39)38-36-28-18-17-25(35)20-29(28)37-38/h6-20,39H,1,21H2,2-5H3.
What are the key properties of [3-[2-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]-4-methyl-4-phenylpentan-2-yl]phenyl] 2-methylprop-2-enoate?
[3-[2-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]-4-methyl-4-phenylpentan-2-yl]phenyl] 2-methylprop-2-enoate has a molecular weight of 549.65 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxyphenyl]-4-methyl-4-phenylpentan-2-yl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 69459518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).