About [2-[2-[2-(3-benzoylphenyl)propanoyloxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenyl] 2-(3-benzoylphenyl)propanoate
[2-[2-[2-(3-benzoylphenyl)propanoyloxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenyl] 2-(3-benzoylphenyl)propanoate (PubChem CID 127029585) has the molecular formula C50H42O6
and a molecular weight of 738.88 g/mol. Its IUPAC name is [2-[2-[2-(3-benzoylphenyl)propanoyloxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenyl] 2-(3-benzoylphenyl)propanoate.
Molecular Properties
| Compound Name | [2-[2-[2-(3-benzoylphenyl)propanoyloxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenyl] 2-(3-benzoylphenyl)propanoate |
|---|
| PubChem CID | 127029585 |
|---|
| Molecular Formula | C50H42O6 |
|---|
| Molecular Weight | 738.88 g/mol |
|---|
| Exact Mass | 738.30 |
|---|
| IUPAC Name | [2-[2-[2-(3-benzoylphenyl)propanoyloxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenyl] 2-(3-benzoylphenyl)propanoate |
|---|
| SMILES | C=CCc1ccc(OC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)c(-c2cc(CC=C)ccc2OC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)c1 |
|---|
| InChI | InChI=1S/C50H42O6/c1-5-15-35-25-27-45(55-49(53)33(3)39-21-13-23-41(31-39)47(51)37-17-9-7-10-18-37)43(29-35)44-30-36(16-6-2)26-28-46(44)56-50(54)34(4)40-22-14-24-42(32-40)48(52)38-19-11-8-12-20-38/h5-14,17-34H,1-2,15-16H2,3-4H3 |
|---|
| InChIKey | FXLMRQPIADQLLH-UHFFFAOYSA-N |
|---|
| XLogP | 10.69 |
|---|
| TPSA | 86.74 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 15 |
|---|
| Heavy Atoms | 56 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 738.88 |
| LogP ≤ 5 | 10.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
Analyze [2-[2-[2-(3-benzoylphenyl)propanoyloxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenyl] 2-(3-benzoylphenyl)propanoate 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 [2-[2-[2-(3-benzoylphenyl)propanoyloxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenyl] 2-(3-benzoylphenyl)propanoate?
The IUPAC name of [2-[2-[2-(3-benzoylphenyl)propanoyloxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenyl] 2-(3-benzoylphenyl)propanoate (CID 127029585) is [2-[2-[2-(3-benzoylphenyl)propanoyloxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenyl] 2-(3-benzoylphenyl)propanoate.
What is the SMILES notation for [2-[2-[2-(3-benzoylphenyl)propanoyloxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenyl] 2-(3-benzoylphenyl)propanoate?
The canonical SMILES for [2-[2-[2-(3-benzoylphenyl)propanoyloxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenyl] 2-(3-benzoylphenyl)propanoate is C=CCc1ccc(OC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)c(-c2cc(CC=C)ccc2OC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)c1.
What is the InChIKey of [2-[2-[2-(3-benzoylphenyl)propanoyloxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenyl] 2-(3-benzoylphenyl)propanoate?
The InChIKey is FXLMRQPIADQLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42O6/c1-5-15-35-25-27-45(55-49(53)33(3)39-21-13-23-41(31-39)47(51)37-17-9-7-10-18-37)43(29-35)44-30-36(16-6-2)26-28-46(44)56-50(54)34(4)40-22-14-24-42(32-40)48(52)38-19-11-8-12-20-38/h5-14,17-34H,1-2,15-16H2,3-4H3.
What are the key properties of [2-[2-[2-(3-benzoylphenyl)propanoyloxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenyl] 2-(3-benzoylphenyl)propanoate?
[2-[2-[2-(3-benzoylphenyl)propanoyloxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenyl] 2-(3-benzoylphenyl)propanoate has a molecular weight of 738.88 g/mol, XLogP of 10.69, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(3-benzoylphenyl)propanoyloxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenyl] 2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 127029585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).