About (E)-3-[4-(dimethylamino)naphthalen-1-yl]-1-[4-[(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoyl]phenyl]prop-2-en-1-one
(E)-3-[4-(dimethylamino)naphthalen-1-yl]-1-[4-[(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoyl]phenyl]prop-2-en-1-one (PubChem CID 90671754) has the molecular formula C36H32N2O2
and a molecular weight of 524.66 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)naphthalen-1-yl]-1-[4-[(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoyl]phenyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-[4-(dimethylamino)naphthalen-1-yl]-1-[4-[(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoyl]phenyl]prop-2-en-1-one |
|---|
| PubChem CID | 90671754 |
|---|
| Molecular Formula | C36H32N2O2 |
|---|
| Molecular Weight | 524.66 g/mol |
|---|
| Exact Mass | 524.25 |
|---|
| IUPAC Name | (E)-3-[4-(dimethylamino)naphthalen-1-yl]-1-[4-[(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoyl]phenyl]prop-2-en-1-one |
|---|
| SMILES | CN(C)c1ccc(/C=C/C(=O)c2ccc(C(=O)/C=C/c3ccc(N(C)C)c4ccccc34)cc2)c2ccccc12 |
|---|
| InChI | InChI=1S/C36H32N2O2/c1-37(2)33-21-17-25(29-9-5-7-11-31(29)33)19-23-35(39)27-13-15-28(16-14-27)36(40)24-20-26-18-22-34(38(3)4)32-12-8-6-10-30(26)32/h5-24H,1-4H3/b23-19+,24-20+ |
|---|
| InChIKey | DRXOADIQQZHJHZ-BLVCXSLXSA-N |
|---|
| XLogP | 7.92 |
|---|
| TPSA | 40.62 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 524.66 |
| LogP ≤ 5 | 7.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-3-[4-(dimethylamino)naphthalen-1-yl]-1-[4-[(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoyl]phenyl]prop-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 (E)-3-[4-(dimethylamino)naphthalen-1-yl]-1-[4-[(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)naphthalen-1-yl]-1-[4-[(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoyl]phenyl]prop-2-en-1-one (CID 90671754) is (E)-3-[4-(dimethylamino)naphthalen-1-yl]-1-[4-[(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)naphthalen-1-yl]-1-[4-[(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)naphthalen-1-yl]-1-[4-[(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoyl]phenyl]prop-2-en-1-one is CN(C)c1ccc(/C=C/C(=O)c2ccc(C(=O)/C=C/c3ccc(N(C)C)c4ccccc34)cc2)c2ccccc12.
What is the InChIKey of (E)-3-[4-(dimethylamino)naphthalen-1-yl]-1-[4-[(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoyl]phenyl]prop-2-en-1-one?
The InChIKey is DRXOADIQQZHJHZ-BLVCXSLXSA-N. The full InChI is InChI=1S/C36H32N2O2/c1-37(2)33-21-17-25(29-9-5-7-11-31(29)33)19-23-35(39)27-13-15-28(16-14-27)36(40)24-20-26-18-22-34(38(3)4)32-12-8-6-10-30(26)32/h5-24H,1-4H3/b23-19+,24-20+.
What are the key properties of (E)-3-[4-(dimethylamino)naphthalen-1-yl]-1-[4-[(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoyl]phenyl]prop-2-en-1-one?
(E)-3-[4-(dimethylamino)naphthalen-1-yl]-1-[4-[(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoyl]phenyl]prop-2-en-1-one has a molecular weight of 524.66 g/mol, XLogP of 7.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)naphthalen-1-yl]-1-[4-[(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 90671754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).