3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid

C29H26F3N3O4 — CID 68533545

About 3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid

3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (PubChem CID 68533545) has the molecular formula C29H26F3N3O4 and a molecular weight of 537.54 g/mol. Its IUPAC name is 3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
• PubChem CID: 68533545
• Molecular Formula: C29H26F3N3O4
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.19
• IUPAC Name: 3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
• SMILES: Cc1cc(OCc2c(C(C)C)nnn2-c2ccccc2OC(F)(F)F)ccc1/C=C/c1cccc(C(=O)O)c1
• InChI: InChI=1S/C29H26F3N3O4/c1-18(2)27-25(35(34-33-27)24-9-4-5-10-26(24)39-29(30,31)32)17-38-23-14-13-21(19(3)15-23)12-11-20-7-6-8-22(16-20)28(36)37/h4-16,18H,17H2,1-3H3,(H,36,37)/b12-11+
• InChIKey: FXMVCOXZOVYDLK-VAWYXSNFSA-N
• XLogP: 7.05
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?

The IUPAC name of 3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (CID 68533545) is 3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.

What is the SMILES notation for 3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?

The canonical SMILES for 3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is Cc1cc(OCc2c(C(C)C)nnn2-c2ccccc2OC(F)(F)F)ccc1/C=C/c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?

The InChIKey is FXMVCOXZOVYDLK-VAWYXSNFSA-N. The full InChI is InChI=1S/C29H26F3N3O4/c1-18(2)27-25(35(34-33-27)24-9-4-5-10-26(24)39-29(30,31)32)17-38-23-14-13-21(19(3)15-23)12-11-20-7-6-8-22(16-20)28(36)37/h4-16,18H,17H2,1-3H3,(H,36,37)/b12-11+.

What are the key properties of 3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?

3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 537.54 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 68533545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).