(Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol

C29H28F3N3O3 — CID 135265668

About (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol

(Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol (PubChem CID 135265668) has the molecular formula C29H28F3N3O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol.

Molecular Properties

• Compound Name: (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol
• PubChem CID: 135265668
• Molecular Formula: C29H28F3N3O3
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.21
• IUPAC Name: (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol
• SMILES: CC/C=C(\O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(-c4ccc(OC(F)(F)F)cc4)[nH]3)cn2)cc1
• InChI: InChI=1S/C29H28F3N3O3/c1-4-5-26(36)28(2,3)18-37-22-11-6-19(7-12-22)24-15-10-21(16-33-24)27-34-17-25(35-27)20-8-13-23(14-9-20)38-29(30,31)32/h5-17,36H,4,18H2,1-3H3,(H,34,35)/b26-5-
• InChIKey: MFEYRHOZMGYIMW-PLYROHNOSA-N
• XLogP: 7.96
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol?

The IUPAC name of (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol (CID 135265668) is (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol.

What is the SMILES notation for (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol?

The canonical SMILES for (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol is CC/C=C(\O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(-c4ccc(OC(F)(F)F)cc4)[nH]3)cn2)cc1.

What is the InChIKey of (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol?

The InChIKey is MFEYRHOZMGYIMW-PLYROHNOSA-N. The full InChI is InChI=1S/C29H28F3N3O3/c1-4-5-26(36)28(2,3)18-37-22-11-6-19(7-12-22)24-15-10-21(16-33-24)27-34-17-25(35-27)20-8-13-23(14-9-20)38-29(30,31)32/h5-17,36H,4,18H2,1-3H3,(H,34,35)/b26-5-.

What are the key properties of (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol?

(Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol has a molecular weight of 523.56 g/mol, XLogP of 7.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol is sourced from PubChem (CID 135265668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).