About (2Z)-2-[[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]methylidene]-6-methoxy-1-benzofuran-3-one
(2Z)-2-[[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]methylidene]-6-methoxy-1-benzofuran-3-one (PubChem CID 15340625) has the molecular formula C26H31FN2O4
and a molecular weight of 454.54 g/mol. Its IUPAC name is (2Z)-2-[[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]methylidene]-6-methoxy-1-benzofuran-3-one.
Molecular Properties
| Compound Name | (2Z)-2-[[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]methylidene]-6-methoxy-1-benzofuran-3-one |
|---|
| PubChem CID | 15340625 |
|---|
| Molecular Formula | C26H31FN2O4 |
|---|
| Molecular Weight | 454.54 g/mol |
|---|
| Exact Mass | 454.23 |
|---|
| IUPAC Name | (2Z)-2-[[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]methylidene]-6-methoxy-1-benzofuran-3-one |
|---|
| SMILES | COc1ccc2c(c1)O/C(=C\N(C)C1CCN(CCCCOc3ccc(F)cc3)CC1)C2=O |
|---|
| InChI | InChI=1S/C26H31FN2O4/c1-28(18-25-26(30)23-10-9-22(31-2)17-24(23)33-25)20-11-14-29(15-12-20)13-3-4-16-32-21-7-5-19(27)6-8-21/h5-10,17-18,20H,3-4,11-16H2,1-2H3/b25-18- |
|---|
| InChIKey | NKWOWDVZKRAEAL-BWAHOGKJSA-N |
|---|
| XLogP | 4.51 |
|---|
| TPSA | 51.24 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 454.54 |
| LogP ≤ 5 | 4.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (2Z)-2-[[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]methylidene]-6-methoxy-1-benzofuran-3-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 (2Z)-2-[[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]methylidene]-6-methoxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]methylidene]-6-methoxy-1-benzofuran-3-one (CID 15340625) is (2Z)-2-[[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]methylidene]-6-methoxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]methylidene]-6-methoxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]methylidene]-6-methoxy-1-benzofuran-3-one is COc1ccc2c(c1)O/C(=C\N(C)C1CCN(CCCCOc3ccc(F)cc3)CC1)C2=O.
What is the InChIKey of (2Z)-2-[[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]methylidene]-6-methoxy-1-benzofuran-3-one?
The InChIKey is NKWOWDVZKRAEAL-BWAHOGKJSA-N. The full InChI is InChI=1S/C26H31FN2O4/c1-28(18-25-26(30)23-10-9-22(31-2)17-24(23)33-25)20-11-14-29(15-12-20)13-3-4-16-32-21-7-5-19(27)6-8-21/h5-10,17-18,20H,3-4,11-16H2,1-2H3/b25-18-.
What are the key properties of (2Z)-2-[[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]methylidene]-6-methoxy-1-benzofuran-3-one?
(2Z)-2-[[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]methylidene]-6-methoxy-1-benzofuran-3-one has a molecular weight of 454.54 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-methylamino]methylidene]-6-methoxy-1-benzofuran-3-one is sourced from PubChem (CID 15340625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).