2-methyl-2-[4-[3-[2-[(6Z)-octa-1,6-dien-4-yn-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid

C30H30F3N3O3 — CID 143076041

About 2-methyl-2-[4-[3-[2-[(6Z)-octa-1,6-dien-4-yn-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid

2-methyl-2-[4-[3-[2-[(6Z)-octa-1,6-dien-4-yn-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid (PubChem CID 143076041) has the molecular formula C30H30F3N3O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-[2-[(6Z)-octa-1,6-dien-4-yn-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[3-[2-[(6Z)-octa-1,6-dien-4-yn-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
• PubChem CID: 143076041
• Molecular Formula: C30H30F3N3O3
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.22
• IUPAC Name: 2-methyl-2-[4-[3-[2-[(6Z)-octa-1,6-dien-4-yn-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
• SMILES: C=C(CC#C/C=C\C)n1nc(-c2ccc(C(F)(F)F)cc2)nc1CCCc1ccc(OC(C)(C)C(=O)O)cc1
• InChI: InChI=1S/C30H30F3N3O3/c1-5-6-7-8-10-21(2)36-26(34-27(35-36)23-15-17-24(18-16-23)30(31,32)33)12-9-11-22-13-19-25(20-14-22)39-29(3,4)28(37)38/h5-6,13-20H,2,9-12H2,1,3-4H3,(H,37,38)/b6-5-
• InChIKey: QJTAFCUWGYFBCH-WAYWQWQTSA-N
• XLogP: 6.82
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-[2-[(6Z)-octa-1,6-dien-4-yn-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid?

The IUPAC name of 2-methyl-2-[4-[3-[2-[(6Z)-octa-1,6-dien-4-yn-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid (CID 143076041) is 2-methyl-2-[4-[3-[2-[(6Z)-octa-1,6-dien-4-yn-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid.

What is the SMILES notation for 2-methyl-2-[4-[3-[2-[(6Z)-octa-1,6-dien-4-yn-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid?

The canonical SMILES for 2-methyl-2-[4-[3-[2-[(6Z)-octa-1,6-dien-4-yn-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid is C=C(CC#C/C=C\C)n1nc(-c2ccc(C(F)(F)F)cc2)nc1CCCc1ccc(OC(C)(C)C(=O)O)cc1.

What is the InChIKey of 2-methyl-2-[4-[3-[2-[(6Z)-octa-1,6-dien-4-yn-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid?

The InChIKey is QJTAFCUWGYFBCH-WAYWQWQTSA-N. The full InChI is InChI=1S/C30H30F3N3O3/c1-5-6-7-8-10-21(2)36-26(34-27(35-36)23-15-17-24(18-16-23)30(31,32)33)12-9-11-22-13-19-25(20-14-22)39-29(3,4)28(37)38/h5-6,13-20H,2,9-12H2,1,3-4H3,(H,37,38)/b6-5-.

What are the key properties of 2-methyl-2-[4-[3-[2-[(6Z)-octa-1,6-dien-4-yn-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid?

2-methyl-2-[4-[3-[2-[(6Z)-octa-1,6-dien-4-yn-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid has a molecular weight of 537.58 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[3-[2-[(6Z)-octa-1,6-dien-4-yn-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid is sourced from PubChem (CID 143076041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).