methyl 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate

C26H26F6O4 — CID 163207576

About methyl 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate

methyl 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate (PubChem CID 163207576) has the molecular formula C26H26F6O4 and a molecular weight of 516.48 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
• PubChem CID: 163207576
• Molecular Formula: C26H26F6O4
• Molecular Weight: 516.48 g/mol
• Exact Mass: 516.17
• IUPAC Name: methyl 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
• SMILES: COC(=O)c1c(/C=C/c2ccc(C(F)(F)F)cc2)cc(OCCCC(F)(F)F)c(CC=C(C)C)c1O
• InChI: InChI=1S/C26H26F6O4/c1-16(2)5-12-20-21(36-14-4-13-25(27,28)29)15-18(22(23(20)33)24(34)35-3)9-6-17-7-10-19(11-8-17)26(30,31)32/h5-11,15,33H,4,12-14H2,1-3H3/b9-6+
• InChIKey: GMVCCCCYGLVHED-RMKNXTFCSA-N
• XLogP: 7.60
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.48
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 methyl 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?

The IUPAC name of methyl 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate (CID 163207576) is methyl 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate.

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

The canonical SMILES for methyl 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate is COC(=O)c1c(/C=C/c2ccc(C(F)(F)F)cc2)cc(OCCCC(F)(F)F)c(CC=C(C)C)c1O.

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

The InChIKey is GMVCCCCYGLVHED-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H26F6O4/c1-16(2)5-12-20-21(36-14-4-13-25(27,28)29)15-18(22(23(20)33)24(34)35-3)9-6-17-7-10-19(11-8-17)26(30,31)32/h5-11,15,33H,4,12-14H2,1-3H3/b9-6+.

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

methyl 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate has a molecular weight of 516.48 g/mol, XLogP of 7.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate is sourced from PubChem (CID 163207576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).