About 2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione
2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione (PubChem CID 2268961) has the molecular formula C33H20Cl2N2O4
and a molecular weight of 579.44 g/mol. Its IUPAC name is 2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione.
Molecular Properties
| Compound Name | 2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione |
|---|
| PubChem CID | 2268961 |
|---|
| Molecular Formula | C33H20Cl2N2O4 |
|---|
| Molecular Weight | 579.44 g/mol |
|---|
| Exact Mass | 578.08 |
|---|
| IUPAC Name | 2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione |
|---|
| SMILES | O=C1C(Cl)=C(Nc2ccc(Cc3ccc(NC4=C(Cl)C(=O)c5ccccc5C4=O)cc3)cc2)C(=O)c2ccccc21 |
|---|
| InChI | InChI=1S/C33H20Cl2N2O4/c34-26-28(32(40)24-7-3-1-5-22(24)30(26)38)36-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)37-29-27(35)31(39)23-6-2-4-8-25(23)33(29)41/h1-16,36-37H,17H2 |
|---|
| InChIKey | JBZRKMJEGUGAKG-UHFFFAOYSA-N |
|---|
| XLogP | 7.16 |
|---|
| TPSA | 92.34 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 579.44 |
| LogP ≤ 5 | 7.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'} |
|---|
Analyze 2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione 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 2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione (CID 2268961) is 2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione is O=C1C(Cl)=C(Nc2ccc(Cc3ccc(NC4=C(Cl)C(=O)c5ccccc5C4=O)cc3)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione?
The InChIKey is JBZRKMJEGUGAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20Cl2N2O4/c34-26-28(32(40)24-7-3-1-5-22(24)30(26)38)36-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)37-29-27(35)31(39)23-6-2-4-8-25(23)33(29)41/h1-16,36-37H,17H2.
What are the key properties of 2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione?
2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione has a molecular weight of 579.44 g/mol, XLogP of 7.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione is sourced from PubChem (CID 2268961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).