About 1-[5-benzoyl-2-benzyl-6-(3-oxo-3-phenylprop-1-enyl)-4-phenyl-3-(2-phenylethyl)phenyl]-3-phenylprop-2-en-1-one
1-[5-benzoyl-2-benzyl-6-(3-oxo-3-phenylprop-1-enyl)-4-phenyl-3-(2-phenylethyl)phenyl]-3-phenylprop-2-en-1-one (PubChem CID 141109485) has the molecular formula C52H40O3
and a molecular weight of 712.89 g/mol. Its IUPAC name is 1-[5-benzoyl-2-benzyl-6-(3-oxo-3-phenylprop-1-enyl)-4-phenyl-3-(2-phenylethyl)phenyl]-3-phenylprop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[5-benzoyl-2-benzyl-6-(3-oxo-3-phenylprop-1-enyl)-4-phenyl-3-(2-phenylethyl)phenyl]-3-phenylprop-2-en-1-one |
|---|
| PubChem CID | 141109485 |
|---|
| Molecular Formula | C52H40O3 |
|---|
| Molecular Weight | 712.89 g/mol |
|---|
| Exact Mass | 712.30 |
|---|
| IUPAC Name | 1-[5-benzoyl-2-benzyl-6-(3-oxo-3-phenylprop-1-enyl)-4-phenyl-3-(2-phenylethyl)phenyl]-3-phenylprop-2-en-1-one |
|---|
| SMILES | O=C(C=Cc1c(C(=O)C=Cc2ccccc2)c(Cc2ccccc2)c(CCc2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1)c1ccccc1 |
|---|
| InChI | InChI=1S/C52H40O3/c53-47(41-25-13-4-14-26-41)36-34-45-50(48(54)35-32-39-21-9-2-10-22-39)46(37-40-23-11-3-12-24-40)44(33-31-38-19-7-1-8-20-38)49(42-27-15-5-16-28-42)51(45)52(55)43-29-17-6-18-30-43/h1-30,32,34-36H,31,33,37H2 |
|---|
| InChIKey | RKOUGXGUUKUYAS-UHFFFAOYSA-N |
|---|
| XLogP | 11.75 |
|---|
| TPSA | 51.21 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 55 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 712.89 |
| LogP ≤ 5 | 11.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze 1-[5-benzoyl-2-benzyl-6-(3-oxo-3-phenylprop-1-enyl)-4-phenyl-3-(2-phenylethyl)phenyl]-3-phenylprop-2-en-1-one 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 1-[5-benzoyl-2-benzyl-6-(3-oxo-3-phenylprop-1-enyl)-4-phenyl-3-(2-phenylethyl)phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[5-benzoyl-2-benzyl-6-(3-oxo-3-phenylprop-1-enyl)-4-phenyl-3-(2-phenylethyl)phenyl]-3-phenylprop-2-en-1-one (CID 141109485) is 1-[5-benzoyl-2-benzyl-6-(3-oxo-3-phenylprop-1-enyl)-4-phenyl-3-(2-phenylethyl)phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[5-benzoyl-2-benzyl-6-(3-oxo-3-phenylprop-1-enyl)-4-phenyl-3-(2-phenylethyl)phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[5-benzoyl-2-benzyl-6-(3-oxo-3-phenylprop-1-enyl)-4-phenyl-3-(2-phenylethyl)phenyl]-3-phenylprop-2-en-1-one is O=C(C=Cc1c(C(=O)C=Cc2ccccc2)c(Cc2ccccc2)c(CCc2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[5-benzoyl-2-benzyl-6-(3-oxo-3-phenylprop-1-enyl)-4-phenyl-3-(2-phenylethyl)phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is RKOUGXGUUKUYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40O3/c53-47(41-25-13-4-14-26-41)36-34-45-50(48(54)35-32-39-21-9-2-10-22-39)46(37-40-23-11-3-12-24-40)44(33-31-38-19-7-1-8-20-38)49(42-27-15-5-16-28-42)51(45)52(55)43-29-17-6-18-30-43/h1-30,32,34-36H,31,33,37H2.
What are the key properties of 1-[5-benzoyl-2-benzyl-6-(3-oxo-3-phenylprop-1-enyl)-4-phenyl-3-(2-phenylethyl)phenyl]-3-phenylprop-2-en-1-one?
1-[5-benzoyl-2-benzyl-6-(3-oxo-3-phenylprop-1-enyl)-4-phenyl-3-(2-phenylethyl)phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 712.89 g/mol, XLogP of 11.75, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-benzoyl-2-benzyl-6-(3-oxo-3-phenylprop-1-enyl)-4-phenyl-3-(2-phenylethyl)phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 141109485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).