About bis[2-[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
bis[2-[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (PubChem CID 54399463) has the molecular formula C59H60N2O5
and a molecular weight of 877.14 g/mol. Its IUPAC name is bis[2-[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.
Molecular Properties
| Compound Name | bis[2-[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone |
|---|
| PubChem CID | 54399463 |
|---|
| Molecular Formula | C59H60N2O5 |
|---|
| Molecular Weight | 877.14 g/mol |
|---|
| Exact Mass | 876.45 |
|---|
| IUPAC Name | bis[2-[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone |
|---|
| SMILES | COc1ccc(C2=C(c3cc(OCCN4CCCC4)ccc3C(=O)c3ccc(OCCN4CCCC4)cc3C3=C(c4ccc(OC)cc4)CCc4ccccc43)c3ccccc3CC2)cc1 |
|---|
| InChI | InChI=1S/C59H60N2O5/c1-63-45-21-15-43(16-22-45)51-27-19-41-11-3-5-13-49(41)57(51)55-39-47(65-37-35-60-31-7-8-32-60)25-29-53(55)59(62)54-30-26-48(66-38-36-61-33-9-10-34-61)40-56(54)58-50-14-6-4-12-42(50)20-28-52(58)44-17-23-46(64-2)24-18-44/h3-6,11-18,21-26,29-30,39-40H,7-10,19-20,27-28,31-38H2,1-2H3 |
|---|
| InChIKey | VMJKUEMEXWWUAF-UHFFFAOYSA-N |
|---|
| XLogP | 11.69 |
|---|
| TPSA | 60.47 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 16 |
|---|
| Heavy Atoms | 66 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 877.14 |
| LogP ≤ 5 | 11.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
|---|
Analyze bis[2-[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone 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 bis[2-[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of bis[2-[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (CID 54399463) is bis[2-[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for bis[2-[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for bis[2-[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone is COc1ccc(C2=C(c3cc(OCCN4CCCC4)ccc3C(=O)c3ccc(OCCN4CCCC4)cc3C3=C(c4ccc(OC)cc4)CCc4ccccc43)c3ccccc3CC2)cc1.
What is the InChIKey of bis[2-[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The InChIKey is VMJKUEMEXWWUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H60N2O5/c1-63-45-21-15-43(16-22-45)51-27-19-41-11-3-5-13-49(41)57(51)55-39-47(65-37-35-60-31-7-8-32-60)25-29-53(55)59(62)54-30-26-48(66-38-36-61-33-9-10-34-61)40-56(54)58-50-14-6-4-12-42(50)20-28-52(58)44-17-23-46(64-2)24-18-44/h3-6,11-18,21-26,29-30,39-40H,7-10,19-20,27-28,31-38H2,1-2H3.
What are the key properties of bis[2-[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
bis[2-[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone has a molecular weight of 877.14 g/mol, XLogP of 11.69, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 54399463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).