1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
C52H46F4N4O4 — CID 123275761
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(C)(F)F)cc3)[nH]c2c1.CC(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(C)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H24F2N2O2.C26H22F2N2O2/c2*1-17(31)21-5-3-4-6-22(21)19-10-13-23-24(15-19)30-25(29-23)14-9-18-7-11-20(12-8-18)32-16-26(2,27)28/h3-15,17,31H,16H2,1-2H3,(H,29,30);3-15H,16H2,1-2H3,(H,29,30)/b2*14-9+
InChIKeyOWNLXSGDFZMUME-OBFWPVDISA-N
MW866.96 g/mol
LogP13.12
Rot. Bonds14
About 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone (PubChem CID 123275761) has the molecular formula C52H46F4N4O4 and a molecular weight of 866.96 g/mol. Its IUPAC name is 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone.
Molecular Properties
| Compound Name | 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone |
|---|---|
| PubChem CID | 123275761 |
| Molecular Formula | C52H46F4N4O4 |
| Molecular Weight | 866.96 g/mol |
| Exact Mass | 866.35 |
| IUPAC Name | 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone |
| SMILES | CC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(C)(F)F)cc3)[nH]c2c1.CC(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(C)(F)F)cc3)[nH]c2c1 |
| InChI | InChI=1S/C26H24F2N2O2.C26H22F2N2O2/c2*1-17(31)21-5-3-4-6-22(21)19-10-13-23-24(15-19)30-25(29-23)14-9-18-7-11-20(12-8-18)32-16-26(2,27)28/h3-15,17,31H,16H2,1-2H3,(H,29,30);3-15H,16H2,1-2H3,(H,29,30)/b2*14-9+ |
| InChIKey | OWNLXSGDFZMUME-OBFWPVDISA-N |
| XLogP | 13.12 |
| TPSA | 113.12 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 64 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 866.96 |
| LogP ≤ 5 | 13.12 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Frequently Asked Questions
What is the IUPAC name of 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone (CID 123275761) is 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(C)(F)F)cc3)[nH]c2c1.CC(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(C)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The InChIKey is OWNLXSGDFZMUME-OBFWPVDISA-N. The full InChI is InChI=1S/C26H24F2N2O2.C26H22F2N2O2/c2*1-17(31)21-5-3-4-6-22(21)19-10-13-23-24(15-19)30-25(29-23)14-9-18-7-11-20(12-8-18)32-16-26(2,27)28/h3-15,17,31H,16H2,1-2H3,(H,29,30);3-15H,16H2,1-2H3,(H,29,30)/b2*14-9+.
What are the key properties of 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone has a molecular weight of 866.96 g/mol, XLogP of 13.12, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 123275761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 123275761 — identifiers, structure, computed properties (public domain)
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