About prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]-N-prop-1-en-2-yloxycarbonylcarbamate
prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]-N-prop-1-en-2-yloxycarbonylcarbamate (PubChem CID 67451623) has the molecular formula C23H19N3O7
and a molecular weight of 449.42 g/mol. Its IUPAC name is prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]-N-prop-1-en-2-yloxycarbonylcarbamate.
Molecular Properties
| Compound Name | prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]-N-prop-1-en-2-yloxycarbonylcarbamate |
|---|
| PubChem CID | 67451623 |
|---|
| Molecular Formula | C23H19N3O7 |
|---|
| Molecular Weight | 449.42 g/mol |
|---|
| Exact Mass | 449.12 |
|---|
| IUPAC Name | prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]-N-prop-1-en-2-yloxycarbonylcarbamate |
|---|
| SMILES | C=C(C)OC(=O)N(C(=O)OC(=C)C)c1cc(Oc2ccc([N+](=O)[O-])c3ccccc23)ccn1 |
|---|
| InChI | InChI=1S/C23H19N3O7/c1-14(2)31-22(27)25(23(28)32-15(3)4)21-13-16(11-12-24-21)33-20-10-9-19(26(29)30)17-7-5-6-8-18(17)20/h5-13H,1,3H2,2,4H3 |
|---|
| InChIKey | COHDQEOUVVNVOM-UHFFFAOYSA-N |
|---|
| XLogP | 6.08 |
|---|
| TPSA | 121.10 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 449.42 |
| LogP ≤ 5 | 6.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]-N-prop-1-en-2-yloxycarbonylcarbamate 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 prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]-N-prop-1-en-2-yloxycarbonylcarbamate?
The IUPAC name of prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]-N-prop-1-en-2-yloxycarbonylcarbamate (CID 67451623) is prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]-N-prop-1-en-2-yloxycarbonylcarbamate.
What is the SMILES notation for prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]-N-prop-1-en-2-yloxycarbonylcarbamate?
The canonical SMILES for prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]-N-prop-1-en-2-yloxycarbonylcarbamate is C=C(C)OC(=O)N(C(=O)OC(=C)C)c1cc(Oc2ccc([N+](=O)[O-])c3ccccc23)ccn1.
What is the InChIKey of prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]-N-prop-1-en-2-yloxycarbonylcarbamate?
The InChIKey is COHDQEOUVVNVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O7/c1-14(2)31-22(27)25(23(28)32-15(3)4)21-13-16(11-12-24-21)33-20-10-9-19(26(29)30)17-7-5-6-8-18(17)20/h5-13H,1,3H2,2,4H3.
What are the key properties of prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]-N-prop-1-en-2-yloxycarbonylcarbamate?
prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]-N-prop-1-en-2-yloxycarbonylcarbamate has a molecular weight of 449.42 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]-N-prop-1-en-2-yloxycarbonylcarbamate is sourced from PubChem (CID 67451623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).