About 2-[4-[3-(1,4-dioxonaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]naphthalene-1,4-dione
2-[4-[3-(1,4-dioxonaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]naphthalene-1,4-dione (PubChem CID 11614116) has the molecular formula C40H22O6
and a molecular weight of 598.61 g/mol. Its IUPAC name is 2-[4-[3-(1,4-dioxonaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]naphthalene-1,4-dione.
Molecular Properties
| Compound Name | 2-[4-[3-(1,4-dioxonaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]naphthalene-1,4-dione |
|---|
| PubChem CID | 11614116 |
|---|
| Molecular Formula | C40H22O6 |
|---|
| Molecular Weight | 598.61 g/mol |
|---|
| Exact Mass | 598.14 |
|---|
| IUPAC Name | 2-[4-[3-(1,4-dioxonaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]naphthalene-1,4-dione |
|---|
| SMILES | O=C1C=C(c2cc3ccccc3c(-c3c(O)c(C4=CC(=O)c5ccccc5C4=O)cc4ccccc34)c2O)C(=O)c2ccccc21 |
|---|
| InChI | InChI=1S/C40H22O6/c41-33-19-31(37(43)27-15-7-5-13-25(27)33)29-17-21-9-1-3-11-23(21)35(39(29)45)36-24-12-4-2-10-22(24)18-30(40(36)46)32-20-34(42)26-14-6-8-16-28(26)38(32)44/h1-20,45-46H |
|---|
| InChIKey | ASNSAEQTONBQMJ-UHFFFAOYSA-N |
|---|
| XLogP | 8.00 |
|---|
| TPSA | 108.74 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 46 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 598.61 |
| LogP ≤ 5 | 8.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'} |
|---|
Analyze 2-[4-[3-(1,4-dioxonaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]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-[4-[3-(1,4-dioxonaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]naphthalene-1,4-dione?
The IUPAC name of 2-[4-[3-(1,4-dioxonaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]naphthalene-1,4-dione (CID 11614116) is 2-[4-[3-(1,4-dioxonaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[4-[3-(1,4-dioxonaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]naphthalene-1,4-dione?
The canonical SMILES for 2-[4-[3-(1,4-dioxonaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]naphthalene-1,4-dione is O=C1C=C(c2cc3ccccc3c(-c3c(O)c(C4=CC(=O)c5ccccc5C4=O)cc4ccccc34)c2O)C(=O)c2ccccc21.
What is the InChIKey of 2-[4-[3-(1,4-dioxonaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]naphthalene-1,4-dione?
The InChIKey is ASNSAEQTONBQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22O6/c41-33-19-31(37(43)27-15-7-5-13-25(27)33)29-17-21-9-1-3-11-23(21)35(39(29)45)36-24-12-4-2-10-22(24)18-30(40(36)46)32-20-34(42)26-14-6-8-16-28(26)38(32)44/h1-20,45-46H.
What are the key properties of 2-[4-[3-(1,4-dioxonaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]naphthalene-1,4-dione?
2-[4-[3-(1,4-dioxonaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]naphthalene-1,4-dione has a molecular weight of 598.61 g/mol, XLogP of 8.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,4-dioxonaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]naphthalene-1,4-dione is sourced from PubChem (CID 11614116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).