ethyl 6-[[6-phenyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]hexanoate

C26H26F3NO3 — CID 10095626

IUPACethyl 6-[[6-phenyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C26H26F3NO3/c1-2-32-25(31)11-7-4-8-16-33-24-18-21(17-23(30-24)20-9-5-3-6-10-20)19-12-14-22(15-13-19)26(27,28)29/h3,5-6,9-10,12-15,17-18H,2,4,7-8,11,16H2,1H3
InChIKeyPJWOMTYGSKLWCL-UHFFFAOYSA-N
MW457.49 g/mol
LogP6.94
Rot. Bonds10

About ethyl 6-[[6-phenyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]hexanoate

ethyl 6-[[6-phenyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]hexanoate (PubChem CID 10095626) has the molecular formula C26H26F3NO3 and a molecular weight of 457.49 g/mol. Its IUPAC name is ethyl 6-[[6-phenyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[[6-phenyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]hexanoate
PubChem CID10095626
Molecular FormulaC26H26F3NO3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Nameethyl 6-[[6-phenyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C26H26F3NO3/c1-2-32-25(31)11-7-4-8-16-33-24-18-21(17-23(30-24)20-9-5-3-6-10-20)19-12-14-22(15-13-19)26(27,28)29/h3,5-6,9-10,12-15,17-18H,2,4,7-8,11,16H2,1H3
InChIKeyPJWOMTYGSKLWCL-UHFFFAOYSA-N
XLogP6.94
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 56.94
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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Related Compounds

Picoxystrobin
CID 11285653
Metabolite 4 of Picoxystrobin
CID 14255373
Picoxystrobin metabolite M8
CID 138394697
Picoxystrobin metabolite 13
CID 139595124
Picoxystrobin metabolite 2
CID 139597010
Ethyl 2-(3-cyano-4,6-diphenyl-2-pyridyloxy)acetate
CID 2813721
6-(4,6-Diphenyl-pyridin-2-yloxy)-2-methyl-hexanoic acid
CID 9976757
6-[6-(2-Chloro-phenyl)-4-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 9978895
6-[4-(2-Fluoro-phenyl)-6-phenyl-pyridin-2-yloxy]-hexanoic acid
CID 9999755
6-[4-(4-Chloro-phenyl)-6-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 10001576
6-[(4-Phenyl-2-quinolyl)oxy]hexanoic acid
CID 10019853
6-{[4-(4-Aminophenyl)-6-phenyl-2-pyridyl]oxy}hexanoic acid
CID 10022413

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[6-phenyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]hexanoate?
The IUPAC name of ethyl 6-[[6-phenyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]hexanoate (CID 10095626) is ethyl 6-[[6-phenyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]hexanoate.
What is the SMILES notation for ethyl 6-[[6-phenyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]hexanoate?
The canonical SMILES for ethyl 6-[[6-phenyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]hexanoate is CCOC(=O)CCCCCOc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccccc2)n1.
What is the InChIKey of ethyl 6-[[6-phenyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]hexanoate?
The InChIKey is PJWOMTYGSKLWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO3/c1-2-32-25(31)11-7-4-8-16-33-24-18-21(17-23(30-24)20-9-5-3-6-10-20)19-12-14-22(15-13-19)26(27,28)29/h3,5-6,9-10,12-15,17-18H,2,4,7-8,11,16H2,1H3.
What are the key properties of ethyl 6-[[6-phenyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]hexanoate?
ethyl 6-[[6-phenyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]hexanoate has a molecular weight of 457.49 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[6-phenyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]hexanoate is sourced from PubChem (CID 10095626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).