About N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide (PubChem CID 3512139) has the molecular formula C24H17BrFN3O6
and a molecular weight of 542.32 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide.
Molecular Properties
| Compound Name | N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide |
|---|
| PubChem CID | 3512139 |
|---|
| Molecular Formula | C24H17BrFN3O6 |
|---|
| Molecular Weight | 542.32 g/mol |
|---|
| Exact Mass | 541.03 |
|---|
| IUPAC Name | N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide |
|---|
| SMILES | COc1cc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc(Br)c1OCc1ccccc1F |
|---|
| InChI | InChI=1S/C24H17BrFN3O6/c1-33-21-9-14(8-18(25)23(21)34-13-15-4-2-3-5-19(15)26)12-27-28-24(30)22-11-16-10-17(29(31)32)6-7-20(16)35-22/h2-12H,13H2,1H3,(H,28,30) |
|---|
| InChIKey | LOUIYHDWHKLJKA-UHFFFAOYSA-N |
|---|
| XLogP | 5.59 |
|---|
| TPSA | 116.20 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 542.32 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide 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 N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide (CID 3512139) is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide is COc1cc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The InChIKey is LOUIYHDWHKLJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrFN3O6/c1-33-21-9-14(8-18(25)23(21)34-13-15-4-2-3-5-19(15)26)12-27-28-24(30)22-11-16-10-17(29(31)32)6-7-20(16)35-22/h2-12H,13H2,1H3,(H,28,30).
What are the key properties of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide has a molecular weight of 542.32 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3512139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).