About [1-[4-[2-(2,2-dichloro-2-phenoxyacetyl)phenyl]-9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
[1-[4-[2-(2,2-dichloro-2-phenoxyacetyl)phenyl]-9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate (PubChem CID 90181615) has the molecular formula C40H32Cl2N2O5
and a molecular weight of 691.61 g/mol. Its IUPAC name is [1-[4-[2-(2,2-dichloro-2-phenoxyacetyl)phenyl]-9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate.
Molecular Properties
| Compound Name | [1-[4-[2-(2,2-dichloro-2-phenoxyacetyl)phenyl]-9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate |
|---|
| PubChem CID | 90181615 |
|---|
| Molecular Formula | C40H32Cl2N2O5 |
|---|
| Molecular Weight | 691.61 g/mol |
|---|
| Exact Mass | 690.17 |
|---|
| IUPAC Name | [1-[4-[2-(2,2-dichloro-2-phenoxyacetyl)phenyl]-9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate |
|---|
| SMILES | CCn1c2ccc(C(=O)c3ccccc3C)cc2c2c(-c3ccccc3C(=O)C(Cl)(Cl)Oc3ccccc3)c(C(C)=NOC(C)=O)ccc21 |
|---|
| InChI | InChI=1S/C40H32Cl2N2O5/c1-5-44-34-21-19-27(38(46)29-16-10-9-13-24(29)2)23-33(34)37-35(44)22-20-30(25(3)43-49-26(4)45)36(37)31-17-11-12-18-32(31)39(47)40(41,42)48-28-14-7-6-8-15-28/h6-23H,5H2,1-4H3 |
|---|
| InChIKey | QAJPFFLFVWVAJU-UHFFFAOYSA-N |
|---|
| XLogP | 9.70 |
|---|
| TPSA | 86.96 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 49 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 691.61 |
| LogP ≤ 5 | 9.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze [1-[4-[2-(2,2-dichloro-2-phenoxyacetyl)phenyl]-9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate 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 [1-[4-[2-(2,2-dichloro-2-phenoxyacetyl)phenyl]-9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate?
The IUPAC name of [1-[4-[2-(2,2-dichloro-2-phenoxyacetyl)phenyl]-9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate (CID 90181615) is [1-[4-[2-(2,2-dichloro-2-phenoxyacetyl)phenyl]-9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate.
What is the SMILES notation for [1-[4-[2-(2,2-dichloro-2-phenoxyacetyl)phenyl]-9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate?
The canonical SMILES for [1-[4-[2-(2,2-dichloro-2-phenoxyacetyl)phenyl]-9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate is CCn1c2ccc(C(=O)c3ccccc3C)cc2c2c(-c3ccccc3C(=O)C(Cl)(Cl)Oc3ccccc3)c(C(C)=NOC(C)=O)ccc21.
What is the InChIKey of [1-[4-[2-(2,2-dichloro-2-phenoxyacetyl)phenyl]-9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate?
The InChIKey is QAJPFFLFVWVAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32Cl2N2O5/c1-5-44-34-21-19-27(38(46)29-16-10-9-13-24(29)2)23-33(34)37-35(44)22-20-30(25(3)43-49-26(4)45)36(37)31-17-11-12-18-32(31)39(47)40(41,42)48-28-14-7-6-8-15-28/h6-23H,5H2,1-4H3.
What are the key properties of [1-[4-[2-(2,2-dichloro-2-phenoxyacetyl)phenyl]-9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate?
[1-[4-[2-(2,2-dichloro-2-phenoxyacetyl)phenyl]-9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate has a molecular weight of 691.61 g/mol, XLogP of 9.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-(2,2-dichloro-2-phenoxyacetyl)phenyl]-9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate is sourced from PubChem (CID 90181615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).