About 4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-chlorophenyl)ethyl]naphthalene-1-carboxamide
4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-chlorophenyl)ethyl]naphthalene-1-carboxamide (PubChem CID 10907299) has the molecular formula C27H21Cl2N3O3
and a molecular weight of 506.39 g/mol. Its IUPAC name is 4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-chlorophenyl)ethyl]naphthalene-1-carboxamide.
Molecular Properties
| Compound Name | 4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-chlorophenyl)ethyl]naphthalene-1-carboxamide |
|---|
| PubChem CID | 10907299 |
|---|
| Molecular Formula | C27H21Cl2N3O3 |
|---|
| Molecular Weight | 506.39 g/mol |
|---|
| Exact Mass | 505.10 |
|---|
| IUPAC Name | 4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-chlorophenyl)ethyl]naphthalene-1-carboxamide |
|---|
| SMILES | O=C(N/N=C/c1ccc(C(=O)NCCc2ccc(Cl)cc2)c2ccccc12)c1ccc(O)c(Cl)c1 |
|---|
| InChI | InChI=1S/C27H21Cl2N3O3/c28-20-9-5-17(6-10-20)13-14-30-27(35)23-11-7-19(21-3-1-2-4-22(21)23)16-31-32-26(34)18-8-12-25(33)24(29)15-18/h1-12,15-16,33H,13-14H2,(H,30,35)(H,32,34)/b31-16+ |
|---|
| InChIKey | LFSSMXLRGWMGQP-WCMJOSRZSA-N |
|---|
| XLogP | 5.59 |
|---|
| TPSA | 90.79 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 506.39 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-chlorophenyl)ethyl]naphthalene-1-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 4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-chlorophenyl)ethyl]naphthalene-1-carboxamide?
The IUPAC name of 4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-chlorophenyl)ethyl]naphthalene-1-carboxamide (CID 10907299) is 4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-chlorophenyl)ethyl]naphthalene-1-carboxamide.
What is the SMILES notation for 4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-chlorophenyl)ethyl]naphthalene-1-carboxamide?
The canonical SMILES for 4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-chlorophenyl)ethyl]naphthalene-1-carboxamide is O=C(N/N=C/c1ccc(C(=O)NCCc2ccc(Cl)cc2)c2ccccc12)c1ccc(O)c(Cl)c1.
What is the InChIKey of 4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-chlorophenyl)ethyl]naphthalene-1-carboxamide?
The InChIKey is LFSSMXLRGWMGQP-WCMJOSRZSA-N. The full InChI is InChI=1S/C27H21Cl2N3O3/c28-20-9-5-17(6-10-20)13-14-30-27(35)23-11-7-19(21-3-1-2-4-22(21)23)16-31-32-26(34)18-8-12-25(33)24(29)15-18/h1-12,15-16,33H,13-14H2,(H,30,35)(H,32,34)/b31-16+.
What are the key properties of 4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-chlorophenyl)ethyl]naphthalene-1-carboxamide?
4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-chlorophenyl)ethyl]naphthalene-1-carboxamide has a molecular weight of 506.39 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-chlorophenyl)ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 10907299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).