About 3-(5-anilino-2-methoxy-4-methylphenyl)-3-[4-(N-ethyl-4-methylanilino)-2-hydroxyphenyl]-2-benzofuran-1-one;sulfuric acid
3-(5-anilino-2-methoxy-4-methylphenyl)-3-[4-(N-ethyl-4-methylanilino)-2-hydroxyphenyl]-2-benzofuran-1-one;sulfuric acid (PubChem CID 138398195) has the molecular formula C37H38N2O12S2
and a molecular weight of 766.85 g/mol. Its IUPAC name is 3-(5-anilino-2-methoxy-4-methylphenyl)-3-[4-(N-ethyl-4-methylanilino)-2-hydroxyphenyl]-2-benzofuran-1-one;sulfuric acid.
Molecular Properties
| Compound Name | 3-(5-anilino-2-methoxy-4-methylphenyl)-3-[4-(N-ethyl-4-methylanilino)-2-hydroxyphenyl]-2-benzofuran-1-one;sulfuric acid |
|---|
| PubChem CID | 138398195 |
|---|
| Molecular Formula | C37H38N2O12S2 |
|---|
| Molecular Weight | 766.85 g/mol |
|---|
| Exact Mass | 766.19 |
|---|
| IUPAC Name | 3-(5-anilino-2-methoxy-4-methylphenyl)-3-[4-(N-ethyl-4-methylanilino)-2-hydroxyphenyl]-2-benzofuran-1-one;sulfuric acid |
|---|
| SMILES | CCN(c1ccc(C)cc1)c1ccc(C2(c3cc(Nc4ccccc4)c(C)cc3OC)OC(=O)c3ccccc32)c(O)c1.O=S(=O)(O)O.O=S(=O)(O)O |
|---|
| InChI | InChI=1S/C37H34N2O4.2H2O4S/c1-5-39(27-17-15-24(2)16-18-27)28-19-20-31(34(40)22-28)37(30-14-10-9-13-29(30)36(41)43-37)32-23-33(25(3)21-35(32)42-4)38-26-11-7-6-8-12-26;2*1-5(2,3)4/h6-23,38,40H,5H2,1-4H3;2*(H2,1,2,3,4) |
|---|
| InChIKey | FSEJTBDUSXNVDE-UHFFFAOYSA-N |
|---|
| XLogP | 7.08 |
|---|
| TPSA | 220.23 Ų |
|---|
| H-Bond Donors | 6 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 53 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 766.85 |
| LogP ≤ 5 | 7.08 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
|---|
Analyze 3-(5-anilino-2-methoxy-4-methylphenyl)-3-[4-(N-ethyl-4-methylanilino)-2-hydroxyphenyl]-2-benzofuran-1-one;sulfuric acid 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 3-(5-anilino-2-methoxy-4-methylphenyl)-3-[4-(N-ethyl-4-methylanilino)-2-hydroxyphenyl]-2-benzofuran-1-one;sulfuric acid?
The IUPAC name of 3-(5-anilino-2-methoxy-4-methylphenyl)-3-[4-(N-ethyl-4-methylanilino)-2-hydroxyphenyl]-2-benzofuran-1-one;sulfuric acid (CID 138398195) is 3-(5-anilino-2-methoxy-4-methylphenyl)-3-[4-(N-ethyl-4-methylanilino)-2-hydroxyphenyl]-2-benzofuran-1-one;sulfuric acid.
What is the SMILES notation for 3-(5-anilino-2-methoxy-4-methylphenyl)-3-[4-(N-ethyl-4-methylanilino)-2-hydroxyphenyl]-2-benzofuran-1-one;sulfuric acid?
The canonical SMILES for 3-(5-anilino-2-methoxy-4-methylphenyl)-3-[4-(N-ethyl-4-methylanilino)-2-hydroxyphenyl]-2-benzofuran-1-one;sulfuric acid is CCN(c1ccc(C)cc1)c1ccc(C2(c3cc(Nc4ccccc4)c(C)cc3OC)OC(=O)c3ccccc32)c(O)c1.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of 3-(5-anilino-2-methoxy-4-methylphenyl)-3-[4-(N-ethyl-4-methylanilino)-2-hydroxyphenyl]-2-benzofuran-1-one;sulfuric acid?
The InChIKey is FSEJTBDUSXNVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O4.2H2O4S/c1-5-39(27-17-15-24(2)16-18-27)28-19-20-31(34(40)22-28)37(30-14-10-9-13-29(30)36(41)43-37)32-23-33(25(3)21-35(32)42-4)38-26-11-7-6-8-12-26;2*1-5(2,3)4/h6-23,38,40H,5H2,1-4H3;2*(H2,1,2,3,4).
What are the key properties of 3-(5-anilino-2-methoxy-4-methylphenyl)-3-[4-(N-ethyl-4-methylanilino)-2-hydroxyphenyl]-2-benzofuran-1-one;sulfuric acid?
3-(5-anilino-2-methoxy-4-methylphenyl)-3-[4-(N-ethyl-4-methylanilino)-2-hydroxyphenyl]-2-benzofuran-1-one;sulfuric acid has a molecular weight of 766.85 g/mol, XLogP of 7.08, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-anilino-2-methoxy-4-methylphenyl)-3-[4-(N-ethyl-4-methylanilino)-2-hydroxyphenyl]-2-benzofuran-1-one;sulfuric acid is sourced from PubChem (CID 138398195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).