2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol

C27H26F2N2O2 — CID 58381160

About 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol

2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (PubChem CID 58381160) has the molecular formula C27H26F2N2O2 and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
• PubChem CID: 58381160
• Molecular Formula: C27H26F2N2O2
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.20
• IUPAC Name: 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
• SMILES: CC(F)(F)COc1ccc(/C=C/c2nc3ccc(-c4ccccc4C(C)(C)O)cc3[nH]2)cc1
• InChI: InChI=1S/C27H26F2N2O2/c1-26(2,32)22-7-5-4-6-21(22)19-11-14-23-24(16-19)31-25(30-23)15-10-18-8-12-20(13-9-18)33-17-27(3,28)29/h4-16,32H,17H2,1-3H3,(H,30,31)/b15-10+
• InChIKey: CAGGSJPOCJOKOJ-XNTDXEJSSA-N
• XLogP: 6.66
• TPSA: 58.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?

The IUPAC name of 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (CID 58381160) is 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.

What is the SMILES notation for 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?

The canonical SMILES for 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is CC(F)(F)COc1ccc(/C=C/c2nc3ccc(-c4ccccc4C(C)(C)O)cc3[nH]2)cc1.

What is the InChIKey of 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?

The InChIKey is CAGGSJPOCJOKOJ-XNTDXEJSSA-N. The full InChI is InChI=1S/C27H26F2N2O2/c1-26(2,32)22-7-5-4-6-21(22)19-11-14-23-24(16-19)31-25(30-23)15-10-18-8-12-20(13-9-18)33-17-27(3,28)29/h4-16,32H,17H2,1-3H3,(H,30,31)/b15-10+.

What are the key properties of 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?

2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol has a molecular weight of 448.51 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is sourced from PubChem (CID 58381160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).