About 2-[2-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]ethyl]-1-benzofuran-6-yl]acetic acid
2-[2-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]ethyl]-1-benzofuran-6-yl]acetic acid (PubChem CID 10218669) has the molecular formula C34H29ClF3NO3
and a molecular weight of 592.06 g/mol. Its IUPAC name is 2-[2-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]ethyl]-1-benzofuran-6-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[2-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]ethyl]-1-benzofuran-6-yl]acetic acid |
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| PubChem CID | 10218669 |
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| Molecular Formula | C34H29ClF3NO3 |
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| Molecular Weight | 592.06 g/mol |
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| Exact Mass | 591.18 |
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| IUPAC Name | 2-[2-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]ethyl]-1-benzofuran-6-yl]acetic acid |
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| SMILES | O=C(O)Cc1ccc2cc(CCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)oc2c1 |
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| InChI | InChI=1S/C34H29ClF3NO3/c35-33-27(12-7-13-30(33)34(36,37)38)21-39(22-29(24-8-3-1-4-9-24)25-10-5-2-6-11-25)17-16-28-20-26-15-14-23(19-32(40)41)18-31(26)42-28/h1-15,18,20,29H,16-17,19,21-22H2,(H,40,41) |
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| InChIKey | ZCCZMYDWILRCGU-UHFFFAOYSA-N |
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| XLogP | 8.61 |
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| TPSA | 53.68 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.06 |
| LogP ≤ 5 | 8.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]ethyl]-1-benzofuran-6-yl]acetic acid?
The IUPAC name of 2-[2-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]ethyl]-1-benzofuran-6-yl]acetic acid (CID 10218669) is 2-[2-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]ethyl]-1-benzofuran-6-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]ethyl]-1-benzofuran-6-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]ethyl]-1-benzofuran-6-yl]acetic acid is O=C(O)Cc1ccc2cc(CCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)oc2c1.
What is the InChIKey of 2-[2-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]ethyl]-1-benzofuran-6-yl]acetic acid?
The InChIKey is ZCCZMYDWILRCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClF3NO3/c35-33-27(12-7-13-30(33)34(36,37)38)21-39(22-29(24-8-3-1-4-9-24)25-10-5-2-6-11-25)17-16-28-20-26-15-14-23(19-32(40)41)18-31(26)42-28/h1-15,18,20,29H,16-17,19,21-22H2,(H,40,41).
What are the key properties of 2-[2-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]ethyl]-1-benzofuran-6-yl]acetic acid?
2-[2-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]ethyl]-1-benzofuran-6-yl]acetic acid has a molecular weight of 592.06 g/mol, XLogP of 8.61, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]ethyl]-1-benzofuran-6-yl]acetic acid is sourced from PubChem (CID 10218669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).