About 2-[[4-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid
2-[[4-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid (PubChem CID 46197995) has the molecular formula C28H25ClN2O6
and a molecular weight of 520.97 g/mol. Its IUPAC name is 2-[[4-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid.
Molecular Properties
| Compound Name | 2-[[4-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid |
|---|
| PubChem CID | 46197995 |
|---|
| Molecular Formula | C28H25ClN2O6 |
|---|
| Molecular Weight | 520.97 g/mol |
|---|
| Exact Mass | 520.14 |
|---|
| IUPAC Name | 2-[[4-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid |
|---|
| SMILES | Cc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)cc2)cc1 |
|---|
| InChI | InChI=1S/C28H25ClN2O6/c1-18-3-11-24(12-4-18)37-28(34)31(16-26(32)33)15-20-5-13-23(14-6-20)35-17-25-19(2)36-27(30-25)21-7-9-22(29)10-8-21/h3-14H,15-17H2,1-2H3,(H,32,33) |
|---|
| InChIKey | VRDAVFHETQPZNA-UHFFFAOYSA-N |
|---|
| XLogP | 6.28 |
|---|
| TPSA | 102.10 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 520.97 |
| LogP ≤ 5 | 6.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 2-[[4-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic 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 2-[[4-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid?
The IUPAC name of 2-[[4-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid (CID 46197995) is 2-[[4-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid?
The canonical SMILES for 2-[[4-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid is Cc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)cc2)cc1.
What is the InChIKey of 2-[[4-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid?
The InChIKey is VRDAVFHETQPZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O6/c1-18-3-11-24(12-4-18)37-28(34)31(16-26(32)33)15-20-5-13-23(14-6-20)35-17-25-19(2)36-27(30-25)21-7-9-22(29)10-8-21/h3-14H,15-17H2,1-2H3,(H,32,33).
What are the key properties of 2-[[4-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid?
2-[[4-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid has a molecular weight of 520.97 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid is sourced from PubChem (CID 46197995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).