About (E)-2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
(E)-2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (PubChem CID 25266952) has the molecular formula C22H20N2O5
and a molecular weight of 392.41 g/mol. Its IUPAC name is (E)-2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide |
|---|
| PubChem CID | 25266952 |
|---|
| Molecular Formula | C22H20N2O5 |
|---|
| Molecular Weight | 392.41 g/mol |
|---|
| Exact Mass | 392.14 |
|---|
| IUPAC Name | (E)-2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide |
|---|
| SMILES | O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccc3c(c2)OCO3)cc1)NO |
|---|
| InChI | InChI=1S/C22H20N2O5/c25-21(24-27)10-5-14-1-3-15(4-2-14)11-18(22(26)23-17-7-8-17)16-6-9-19-20(12-16)29-13-28-19/h1-6,9-12,17,27H,7-8,13H2,(H,23,26)(H,24,25)/b10-5+,18-11+ |
|---|
| InChIKey | WUEJJOQFDVRTFG-KKJJYVQDSA-N |
|---|
| XLogP | 2.75 |
|---|
| TPSA | 96.89 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 29 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 392.41 |
| LogP ≤ 5 | 2.75 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
|---|
Analyze (E)-2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide 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)-2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (CID 25266952) is (E)-2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccc3c(c2)OCO3)cc1)NO.
What is the InChIKey of (E)-2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The InChIKey is WUEJJOQFDVRTFG-KKJJYVQDSA-N. The full InChI is InChI=1S/C22H20N2O5/c25-21(24-27)10-5-14-1-3-15(4-2-14)11-18(22(26)23-17-7-8-17)16-6-9-19-20(12-16)29-13-28-19/h1-6,9-12,17,27H,7-8,13H2,(H,23,26)(H,24,25)/b10-5+,18-11+.
What are the key properties of (E)-2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
(E)-2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide has a molecular weight of 392.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 25266952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).