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

C16H15F3N2O — CID 143882339

IUPAC2-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
SMILESC=C/C=C(C(=C/C)\CC)/c1nc2cc(C(F)(F)F)cnc2o1
InChIInChI=1S/C16H15F3N2O/c1-4-7-12(10(5-2)6-3)14-21-13-8-11(16(17,18)19)9-20-15(13)22-14/h4-5,7-9H,1,6H2,2-3H3/b10-5-,12-7+
InChIKeyOQDXBMJDHUWNNE-KVPZAXMQSA-N
MW308.30 g/mol
LogP5.17
Rot. Bonds4

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

2-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 143882339) has the molecular formula C16H15F3N2O and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
PubChem CID143882339
Molecular FormulaC16H15F3N2O
Molecular Weight308.30 g/mol
Exact Mass308.11
IUPAC Name2-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
SMILESC=C/C=C(C(=C/C)\CC)/c1nc2cc(C(F)(F)F)cnc2o1
InChIInChI=1S/C16H15F3N2O/c1-4-7-12(10(5-2)6-3)14-21-13-8-11(16(17,18)19)9-20-15(13)22-14/h4-5,7-9H,1,6H2,2-3H3/b10-5-,12-7+
InChIKeyOQDXBMJDHUWNNE-KVPZAXMQSA-N
XLogP5.17
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.30
LogP ≤ 55.17
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-ethylhepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine?
The IUPAC name of 2-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine (CID 143882339) is 2-[(3E,5Z)-5-ethylhepta-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-ethylhepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine?
The canonical SMILES for 2-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine is C=C/C=C(C(=C/C)\CC)/c1nc2cc(C(F)(F)F)cnc2o1.
What is the InChIKey of 2-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine?
The InChIKey is OQDXBMJDHUWNNE-KVPZAXMQSA-N. The full InChI is InChI=1S/C16H15F3N2O/c1-4-7-12(10(5-2)6-3)14-21-13-8-11(16(17,18)19)9-20-15(13)22-14/h4-5,7-9H,1,6H2,2-3H3/b10-5-,12-7+.
What are the key properties of 2-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine?
2-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine has a molecular weight of 308.30 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 143882339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).