(E)-5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoic acid

C11H9F3INO3 — CID 67039387

IUPAC(E)-5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoic acid
SMILESO=C(O)/C=C/CCOc1nc(C(F)(F)F)ccc1I
InChIInChI=1S/C11H9F3INO3/c12-11(13,14)8-5-4-7(15)10(16-8)19-6-2-1-3-9(17)18/h1,3-5H,2,6H2,(H,17,18)/b3-1+
InChIKeyUECJDDAZDHRLIR-HNQUOIGGSA-N
MW387.10 g/mol
LogP3.11
Rot. Bonds5

About (E)-5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoic acid

(E)-5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoic acid (PubChem CID 67039387) has the molecular formula C11H9F3INO3 and a molecular weight of 387.10 g/mol. Its IUPAC name is (E)-5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoic acid
PubChem CID67039387
Molecular FormulaC11H9F3INO3
Molecular Weight387.10 g/mol
Exact Mass386.96
IUPAC Name(E)-5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoic acid
SMILESO=C(O)/C=C/CCOc1nc(C(F)(F)F)ccc1I
InChIInChI=1S/C11H9F3INO3/c12-11(13,14)8-5-4-7(15)10(16-8)19-6-2-1-3-9(17)18/h1,3-5H,2,6H2,(H,17,18)/b3-1+
InChIKeyUECJDDAZDHRLIR-HNQUOIGGSA-N
XLogP3.11
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.10
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoic acid?
The IUPAC name of (E)-5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoic acid (CID 67039387) is (E)-5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoic acid.
What is the SMILES notation for (E)-5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoic acid?
The canonical SMILES for (E)-5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoic acid is O=C(O)/C=C/CCOc1nc(C(F)(F)F)ccc1I.
What is the InChIKey of (E)-5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoic acid?
The InChIKey is UECJDDAZDHRLIR-HNQUOIGGSA-N. The full InChI is InChI=1S/C11H9F3INO3/c12-11(13,14)8-5-4-7(15)10(16-8)19-6-2-1-3-9(17)18/h1,3-5H,2,6H2,(H,17,18)/b3-1+.
What are the key properties of (E)-5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoic acid?
(E)-5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoic acid has a molecular weight of 387.10 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoic acid is sourced from PubChem (CID 67039387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).