About 2-[3-cyclopropyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
2-[3-cyclopropyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid (PubChem CID 11526739) has the molecular formula C30H29F3O6
and a molecular weight of 542.55 g/mol. Its IUPAC name is 2-[3-cyclopropyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid.
Molecular Properties
| Compound Name | 2-[3-cyclopropyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid |
|---|
| PubChem CID | 11526739 |
|---|
| Molecular Formula | C30H29F3O6 |
|---|
| Molecular Weight | 542.55 g/mol |
|---|
| Exact Mass | 542.19 |
|---|
| IUPAC Name | 2-[3-cyclopropyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid |
|---|
| SMILES | CC(C)(C)OC(=O)c1c(COc2ccc(-c3ccc(CC(=O)O)cc3C3CC3)cc2)ccc(C(F)(F)F)c1O |
|---|
| InChI | InChI=1S/C30H29F3O6/c1-29(2,3)39-28(37)26-20(9-13-24(27(26)36)30(31,32)33)16-38-21-10-7-18(8-11-21)22-12-4-17(15-25(34)35)14-23(22)19-5-6-19/h4,7-14,19,36H,5-6,15-16H2,1-3H3,(H,34,35) |
|---|
| InChIKey | JQZXGEXHVHYLHY-UHFFFAOYSA-N |
|---|
| XLogP | 7.12 |
|---|
| TPSA | 93.06 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 542.55 |
| LogP ≤ 5 | 7.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 2-[3-cyclopropyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]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-[3-cyclopropyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-cyclopropyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid (CID 11526739) is 2-[3-cyclopropyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-cyclopropyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-cyclopropyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid is CC(C)(C)OC(=O)c1c(COc2ccc(-c3ccc(CC(=O)O)cc3C3CC3)cc2)ccc(C(F)(F)F)c1O.
What is the InChIKey of 2-[3-cyclopropyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The InChIKey is JQZXGEXHVHYLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3O6/c1-29(2,3)39-28(37)26-20(9-13-24(27(26)36)30(31,32)33)16-38-21-10-7-18(8-11-21)22-12-4-17(15-25(34)35)14-23(22)19-5-6-19/h4,7-14,19,36H,5-6,15-16H2,1-3H3,(H,34,35).
What are the key properties of 2-[3-cyclopropyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
2-[3-cyclopropyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid has a molecular weight of 542.55 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid is sourced from PubChem (CID 11526739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).