5-[(E)-6-(5-tert-butyl-2-fluorophenoxy)-2-methylhex-4-en-2-yl]-2-fluorophenol

C23H28F2O2 — CID 139460565

IUPAC5-[(E)-6-(5-tert-butyl-2-fluorophenoxy)-2-methylhex-4-en-2-yl]-2-fluorophenol
SMILESCC(C)(C)c1ccc(F)c(OC/C=C/CC(C)(C)c2ccc(F)c(O)c2)c1
InChIInChI=1S/C23H28F2O2/c1-22(2,3)16-8-11-19(25)21(15-16)27-13-7-6-12-23(4,5)17-9-10-18(24)20(26)14-17/h6-11,14-15,26H,12-13H2,1-5H3/b7-6+
InChIKeyXDOSZNSITSIPKV-VOTSOKGWSA-N
MW374.47 g/mol
LogP6.27
Rot. Bonds6

About 5-[(E)-6-(5-tert-butyl-2-fluorophenoxy)-2-methylhex-4-en-2-yl]-2-fluorophenol

5-[(E)-6-(5-tert-butyl-2-fluorophenoxy)-2-methylhex-4-en-2-yl]-2-fluorophenol (PubChem CID 139460565) has the molecular formula C23H28F2O2 and a molecular weight of 374.47 g/mol. Its IUPAC name is 5-[(E)-6-(5-tert-butyl-2-fluorophenoxy)-2-methylhex-4-en-2-yl]-2-fluorophenol.

Molecular Properties

Compound Name5-[(E)-6-(5-tert-butyl-2-fluorophenoxy)-2-methylhex-4-en-2-yl]-2-fluorophenol
PubChem CID139460565
Molecular FormulaC23H28F2O2
Molecular Weight374.47 g/mol
Exact Mass374.21
IUPAC Name5-[(E)-6-(5-tert-butyl-2-fluorophenoxy)-2-methylhex-4-en-2-yl]-2-fluorophenol
SMILESCC(C)(C)c1ccc(F)c(OC/C=C/CC(C)(C)c2ccc(F)c(O)c2)c1
InChIInChI=1S/C23H28F2O2/c1-22(2,3)16-8-11-19(25)21(15-16)27-13-7-6-12-23(4,5)17-9-10-18(24)20(26)14-17/h6-11,14-15,26H,12-13H2,1-5H3/b7-6+
InChIKeyXDOSZNSITSIPKV-VOTSOKGWSA-N
XLogP6.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-6-(5-tert-butyl-2-fluorophenoxy)-2-methylhex-4-en-2-yl]-2-fluorophenol?
The IUPAC name of 5-[(E)-6-(5-tert-butyl-2-fluorophenoxy)-2-methylhex-4-en-2-yl]-2-fluorophenol (CID 139460565) is 5-[(E)-6-(5-tert-butyl-2-fluorophenoxy)-2-methylhex-4-en-2-yl]-2-fluorophenol.
What is the SMILES notation for 5-[(E)-6-(5-tert-butyl-2-fluorophenoxy)-2-methylhex-4-en-2-yl]-2-fluorophenol?
The canonical SMILES for 5-[(E)-6-(5-tert-butyl-2-fluorophenoxy)-2-methylhex-4-en-2-yl]-2-fluorophenol is CC(C)(C)c1ccc(F)c(OC/C=C/CC(C)(C)c2ccc(F)c(O)c2)c1.
What is the InChIKey of 5-[(E)-6-(5-tert-butyl-2-fluorophenoxy)-2-methylhex-4-en-2-yl]-2-fluorophenol?
The InChIKey is XDOSZNSITSIPKV-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H28F2O2/c1-22(2,3)16-8-11-19(25)21(15-16)27-13-7-6-12-23(4,5)17-9-10-18(24)20(26)14-17/h6-11,14-15,26H,12-13H2,1-5H3/b7-6+.
What are the key properties of 5-[(E)-6-(5-tert-butyl-2-fluorophenoxy)-2-methylhex-4-en-2-yl]-2-fluorophenol?
5-[(E)-6-(5-tert-butyl-2-fluorophenoxy)-2-methylhex-4-en-2-yl]-2-fluorophenol has a molecular weight of 374.47 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-6-(5-tert-butyl-2-fluorophenoxy)-2-methylhex-4-en-2-yl]-2-fluorophenol is sourced from PubChem (CID 139460565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).