2-[(3E,5Z)-5-ethylocta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine

C17H17F3N2O — CID 88957052

IUPAC2-[(3E,5Z)-5-ethylocta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
SMILESC=C/C=C(C(=C/CC)\CC)/c1nc2cc(C(F)(F)F)cnc2o1
InChIInChI=1S/C17H17F3N2O/c1-4-7-11(6-3)13(8-5-2)15-22-14-9-12(17(18,19)20)10-21-16(14)23-15/h5,7-10H,2,4,6H2,1,3H3/b11-7-,13-8+
InChIKeyKQVLWPOBYCXQRL-JKNYEHFOSA-N
MW322.33 g/mol
LogP5.56
Rot. Bonds5

About 2-[(3E,5Z)-5-ethylocta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine

2-[(3E,5Z)-5-ethylocta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 88957052) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is 2-[(3E,5Z)-5-ethylocta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-[(3E,5Z)-5-ethylocta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
PubChem CID88957052
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name2-[(3E,5Z)-5-ethylocta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
SMILESC=C/C=C(C(=C/CC)\CC)/c1nc2cc(C(F)(F)F)cnc2o1
InChIInChI=1S/C17H17F3N2O/c1-4-7-11(6-3)13(8-5-2)15-22-14-9-12(17(18,19)20)10-21-16(14)23-15/h5,7-10H,2,4,6H2,1,3H3/b11-7-,13-8+
InChIKeyKQVLWPOBYCXQRL-JKNYEHFOSA-N
XLogP5.56
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.33
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-5-ethylocta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine?
The IUPAC name of 2-[(3E,5Z)-5-ethylocta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine (CID 88957052) is 2-[(3E,5Z)-5-ethylocta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 2-[(3E,5Z)-5-ethylocta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine?
The canonical SMILES for 2-[(3E,5Z)-5-ethylocta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine is C=C/C=C(C(=C/CC)\CC)/c1nc2cc(C(F)(F)F)cnc2o1.
What is the InChIKey of 2-[(3E,5Z)-5-ethylocta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine?
The InChIKey is KQVLWPOBYCXQRL-JKNYEHFOSA-N. The full InChI is InChI=1S/C17H17F3N2O/c1-4-7-11(6-3)13(8-5-2)15-22-14-9-12(17(18,19)20)10-21-16(14)23-15/h5,7-10H,2,4,6H2,1,3H3/b11-7-,13-8+.
What are the key properties of 2-[(3E,5Z)-5-ethylocta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine?
2-[(3E,5Z)-5-ethylocta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine has a molecular weight of 322.33 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-5-ethylocta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 88957052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).