About (E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
(E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (PubChem CID 157249117) has the molecular formula C36H42N2O4S
and a molecular weight of 598.81 g/mol. Its IUPAC name is (E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.
Molecular Properties
| Compound Name | (E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one |
|---|
| PubChem CID | 157249117 |
|---|
| Molecular Formula | C36H42N2O4S |
|---|
| Molecular Weight | 598.81 g/mol |
|---|
| Exact Mass | 598.29 |
|---|
| IUPAC Name | (E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one |
|---|
| SMILES | CCCCOCCOc1ccc(-c2cc(C)cc(/C=C/C(=O)Cc3ccc(S(=O)Cc4c(C)ncn4CC)cc3)c2)cc1 |
|---|
| InChI | InChI=1S/C36H42N2O4S/c1-5-7-18-41-19-20-42-34-14-11-31(12-15-34)32-22-27(3)21-30(23-32)8-13-33(39)24-29-9-16-35(17-10-29)43(40)25-36-28(4)37-26-38(36)6-2/h8-17,21-23,26H,5-7,18-20,24-25H2,1-4H3/b13-8+ |
|---|
| InChIKey | KDWPTKDSHXRLAM-MDWZMJQESA-N |
|---|
| XLogP | 7.52 |
|---|
| TPSA | 70.42 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 16 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 598.81 |
| LogP ≤ 5 | 7.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-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)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (CID 157249117) is (E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is CCCCOCCOc1ccc(-c2cc(C)cc(/C=C/C(=O)Cc3ccc(S(=O)Cc4c(C)ncn4CC)cc3)c2)cc1.
What is the InChIKey of (E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?
The InChIKey is KDWPTKDSHXRLAM-MDWZMJQESA-N. The full InChI is InChI=1S/C36H42N2O4S/c1-5-7-18-41-19-20-42-34-14-11-31(12-15-34)32-22-27(3)21-30(23-32)8-13-33(39)24-29-9-16-35(17-10-29)43(40)25-36-28(4)37-26-38(36)6-2/h8-17,21-23,26H,5-7,18-20,24-25H2,1-4H3/b13-8+.
What are the key properties of (E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?
(E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one has a molecular weight of 598.81 g/mol, XLogP of 7.52, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[4-(2-butoxyethoxy)phenyl]-5-methylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 157249117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).