3-[4-[2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]sulfanyl-2-methylphenoxy]prop-1-en-2-ol

C26H26F3NO3S — CID 89319016

IUPAC3-[4-[2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]sulfanyl-2-methylphenoxy]prop-1-en-2-ol
SMILESC=C(O)COc1ccc(SC(COCC)c2cccc(-c3ccc(C(F)(F)F)cc3)n2)cc1C
InChIInChI=1S/C26H26F3NO3S/c1-4-32-16-25(34-21-12-13-24(17(2)14-21)33-15-18(3)31)23-7-5-6-22(30-23)19-8-10-20(11-9-19)26(27,28)29/h5-14,25,31H,3-4,15-16H2,1-2H3
InChIKeyKKJCAZRDMKHVOY-UHFFFAOYSA-N
MW489.56 g/mol
LogP7.40
Rot. Bonds10

About 3-[4-[2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]sulfanyl-2-methylphenoxy]prop-1-en-2-ol

3-[4-[2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]sulfanyl-2-methylphenoxy]prop-1-en-2-ol (PubChem CID 89319016) has the molecular formula C26H26F3NO3S and a molecular weight of 489.56 g/mol. Its IUPAC name is 3-[4-[2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]sulfanyl-2-methylphenoxy]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[4-[2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]sulfanyl-2-methylphenoxy]prop-1-en-2-ol
PubChem CID89319016
Molecular FormulaC26H26F3NO3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Name3-[4-[2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]sulfanyl-2-methylphenoxy]prop-1-en-2-ol
SMILESC=C(O)COc1ccc(SC(COCC)c2cccc(-c3ccc(C(F)(F)F)cc3)n2)cc1C
InChIInChI=1S/C26H26F3NO3S/c1-4-32-16-25(34-21-12-13-24(17(2)14-21)33-15-18(3)31)23-7-5-6-22(30-23)19-8-10-20(11-9-19)26(27,28)29/h5-14,25,31H,3-4,15-16H2,1-2H3
InChIKeyKKJCAZRDMKHVOY-UHFFFAOYSA-N
XLogP7.40
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]sulfanyl-2-methylphenoxy]prop-1-en-2-ol?
The IUPAC name of 3-[4-[2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]sulfanyl-2-methylphenoxy]prop-1-en-2-ol (CID 89319016) is 3-[4-[2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]sulfanyl-2-methylphenoxy]prop-1-en-2-ol.
What is the SMILES notation for 3-[4-[2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]sulfanyl-2-methylphenoxy]prop-1-en-2-ol?
The canonical SMILES for 3-[4-[2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]sulfanyl-2-methylphenoxy]prop-1-en-2-ol is C=C(O)COc1ccc(SC(COCC)c2cccc(-c3ccc(C(F)(F)F)cc3)n2)cc1C.
What is the InChIKey of 3-[4-[2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]sulfanyl-2-methylphenoxy]prop-1-en-2-ol?
The InChIKey is KKJCAZRDMKHVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO3S/c1-4-32-16-25(34-21-12-13-24(17(2)14-21)33-15-18(3)31)23-7-5-6-22(30-23)19-8-10-20(11-9-19)26(27,28)29/h5-14,25,31H,3-4,15-16H2,1-2H3.
What are the key properties of 3-[4-[2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]sulfanyl-2-methylphenoxy]prop-1-en-2-ol?
3-[4-[2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]sulfanyl-2-methylphenoxy]prop-1-en-2-ol has a molecular weight of 489.56 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]sulfanyl-2-methylphenoxy]prop-1-en-2-ol is sourced from PubChem (CID 89319016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).