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

C26H29F3O4 — CID 163207640

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

methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate (PubChem CID 163207640) has the molecular formula C26H29F3O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
• PubChem CID: 163207640
• Molecular Formula: C26H29F3O4
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.20
• IUPAC Name: methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
• SMILES: CCC(C)Oc1cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)OC)c(O)c1CC=C(C)C
• InChI: InChI=1S/C26H29F3O4/c1-6-17(4)33-22-15-19(11-8-18-9-12-20(13-10-18)26(27,28)29)23(25(31)32-5)24(30)21(22)14-7-16(2)3/h7-13,15,17,30H,6,14H2,1-5H3/b11-8+
• InChIKey: VNRNDULPANIEJB-DHZHZOJOSA-N
• XLogP: 7.05
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?

The IUPAC name of methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate (CID 163207640) is methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate.

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

The canonical SMILES for methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate is CCC(C)Oc1cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)OC)c(O)c1CC=C(C)C.

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

The InChIKey is VNRNDULPANIEJB-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H29F3O4/c1-6-17(4)33-22-15-19(11-8-18-9-12-20(13-10-18)26(27,28)29)23(25(31)32-5)24(30)21(22)14-7-16(2)3/h7-13,15,17,30H,6,14H2,1-5H3/b11-8+.

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

methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate has a molecular weight of 462.51 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate is sourced from PubChem (CID 163207640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).