tert-butyl 5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate

C15H17F3INO3 — CID 67038974

IUPACtert-butyl 5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate
SMILESCC(C)(C)OC(=O)C=CCCOc1nc(C(F)(F)F)ccc1I
InChIInChI=1S/C15H17F3INO3/c1-14(2,3)23-12(21)6-4-5-9-22-13-10(19)7-8-11(20-13)15(16,17)18/h4,6-8H,5,9H2,1-3H3
InChIKeyCHSLPSVHPXCBJX-UHFFFAOYSA-N
MW443.20 g/mol
LogP4.37
Rot. Bonds5

About tert-butyl 5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate

tert-butyl 5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate (PubChem CID 67038974) has the molecular formula C15H17F3INO3 and a molecular weight of 443.20 g/mol. Its IUPAC name is tert-butyl 5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate.

Molecular Properties

Compound Nametert-butyl 5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate
PubChem CID67038974
Molecular FormulaC15H17F3INO3
Molecular Weight443.20 g/mol
Exact Mass443.02
IUPAC Nametert-butyl 5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate
SMILESCC(C)(C)OC(=O)C=CCCOc1nc(C(F)(F)F)ccc1I
InChIInChI=1S/C15H17F3INO3/c1-14(2,3)23-12(21)6-4-5-9-22-13-10(19)7-8-11(20-13)15(16,17)18/h4,6-8H,5,9H2,1-3H3
InChIKeyCHSLPSVHPXCBJX-UHFFFAOYSA-N
XLogP4.37
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.20
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate?
The IUPAC name of tert-butyl 5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate (CID 67038974) is tert-butyl 5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate.
What is the SMILES notation for tert-butyl 5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate?
The canonical SMILES for tert-butyl 5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate is CC(C)(C)OC(=O)C=CCCOc1nc(C(F)(F)F)ccc1I.
What is the InChIKey of tert-butyl 5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate?
The InChIKey is CHSLPSVHPXCBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3INO3/c1-14(2,3)23-12(21)6-4-5-9-22-13-10(19)7-8-11(20-13)15(16,17)18/h4,6-8H,5,9H2,1-3H3.
What are the key properties of tert-butyl 5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate?
tert-butyl 5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate has a molecular weight of 443.20 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate is sourced from PubChem (CID 67038974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).