ethyl 6-[[4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate

C26H28FNO3 — CID 18987329

IUPACethyl 6-[[4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate
SMILESCCOC(=O)C(C)CCCCOc1cc(-c2ccc(F)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C26H28FNO3/c1-3-30-26(29)19(2)9-7-8-16-31-25-18-22(20-12-14-23(27)15-13-20)17-24(28-25)21-10-5-4-6-11-21/h4-6,10-15,17-19H,3,7-9,16H2,1-2H3
InChIKeyUBOQJVBFQFRZOL-UHFFFAOYSA-N
MW421.51 g/mol
LogP6.30
Rot. Bonds10

About ethyl 6-[[4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate

ethyl 6-[[4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate (PubChem CID 18987329) has the molecular formula C26H28FNO3 and a molecular weight of 421.51 g/mol. Its IUPAC name is ethyl 6-[[4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate.

Molecular Properties

Compound Nameethyl 6-[[4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate
PubChem CID18987329
Molecular FormulaC26H28FNO3
Molecular Weight421.51 g/mol
Exact Mass421.21
IUPAC Nameethyl 6-[[4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate
SMILESCCOC(=O)C(C)CCCCOc1cc(-c2ccc(F)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C26H28FNO3/c1-3-30-26(29)19(2)9-7-8-16-31-25-18-22(20-12-14-23(27)15-13-20)17-24(28-25)21-10-5-4-6-11-21/h4-6,10-15,17-19H,3,7-9,16H2,1-2H3
InChIKeyUBOQJVBFQFRZOL-UHFFFAOYSA-N
XLogP6.30
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate?
The IUPAC name of ethyl 6-[[4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate (CID 18987329) is ethyl 6-[[4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate.
What is the SMILES notation for ethyl 6-[[4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate?
The canonical SMILES for ethyl 6-[[4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate is CCOC(=O)C(C)CCCCOc1cc(-c2ccc(F)cc2)cc(-c2ccccc2)n1.
What is the InChIKey of ethyl 6-[[4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate?
The InChIKey is UBOQJVBFQFRZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO3/c1-3-30-26(29)19(2)9-7-8-16-31-25-18-22(20-12-14-23(27)15-13-20)17-24(28-25)21-10-5-4-6-11-21/h4-6,10-15,17-19H,3,7-9,16H2,1-2H3.
What are the key properties of ethyl 6-[[4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate?
ethyl 6-[[4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate has a molecular weight of 421.51 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate is sourced from PubChem (CID 18987329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).