2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid

C25H24F6O4 — CID 175207102

About 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid

2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid (PubChem CID 175207102) has the molecular formula C25H24F6O4 and a molecular weight of 502.45 g/mol. Its IUPAC name is 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid
• PubChem CID: 175207102
• Molecular Formula: C25H24F6O4
• Molecular Weight: 502.45 g/mol
• Exact Mass: 502.16
• IUPAC Name: 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid
• SMILES: CC(C)=CCc1c(OCCCC(F)(F)F)cc(C=Cc2ccc(C(F)(F)F)cc2)c(C(=O)O)c1O
• InChI: InChI=1S/C25H24F6O4/c1-15(2)4-11-19-20(35-13-3-12-24(26,27)28)14-17(21(22(19)32)23(33)34)8-5-16-6-9-18(10-7-16)25(29,30)31/h4-10,14,32H,3,11-13H2,1-2H3,(H,33,34)
• InChIKey: HOCHJHCUJNPFSI-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid?

The IUPAC name of 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid (CID 175207102) is 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid.

What is the SMILES notation for 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid?

The canonical SMILES for 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid is CC(C)=CCc1c(OCCCC(F)(F)F)cc(C=Cc2ccc(C(F)(F)F)cc2)c(C(=O)O)c1O.

What is the InChIKey of 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid?

The InChIKey is HOCHJHCUJNPFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6O4/c1-15(2)4-11-19-20(35-13-3-12-24(26,27)28)14-17(21(22(19)32)23(33)34)8-5-16-6-9-18(10-7-16)25(29,30)31/h4-10,14,32H,3,11-13H2,1-2H3,(H,33,34).

What are the key properties of 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid?

2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid has a molecular weight of 502.45 g/mol, XLogP of 7.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 175207102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).