methyl (E)-6-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate

C13H13F3INO3 — CID 58255912

IUPACmethyl (E)-6-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate
SMILESCOC(=O)/C=C/CCCOc1nc(C(F)(F)F)ccc1I
InChIInChI=1S/C13H13F3INO3/c1-20-11(19)5-3-2-4-8-21-12-9(17)6-7-10(18-12)13(14,15)16/h3,5-7H,2,4,8H2,1H3/b5-3+
InChIKeyBELSXRASRAUVLW-HWKANZROSA-N
MW415.15 g/mol
LogP3.59
Rot. Bonds6

About methyl (E)-6-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate

methyl (E)-6-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate (PubChem CID 58255912) has the molecular formula C13H13F3INO3 and a molecular weight of 415.15 g/mol. Its IUPAC name is methyl (E)-6-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate
PubChem CID58255912
Molecular FormulaC13H13F3INO3
Molecular Weight415.15 g/mol
Exact Mass414.99
IUPAC Namemethyl (E)-6-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate
SMILESCOC(=O)/C=C/CCCOc1nc(C(F)(F)F)ccc1I
InChIInChI=1S/C13H13F3INO3/c1-20-11(19)5-3-2-4-8-21-12-9(17)6-7-10(18-12)13(14,15)16/h3,5-7H,2,4,8H2,1H3/b5-3+
InChIKeyBELSXRASRAUVLW-HWKANZROSA-N
XLogP3.59
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.15
LogP ≤ 53.59
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 methyl (E)-6-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate?
The IUPAC name of methyl (E)-6-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate (CID 58255912) is methyl (E)-6-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate.
What is the SMILES notation for methyl (E)-6-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate?
The canonical SMILES for methyl (E)-6-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate is COC(=O)/C=C/CCCOc1nc(C(F)(F)F)ccc1I.
What is the InChIKey of methyl (E)-6-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate?
The InChIKey is BELSXRASRAUVLW-HWKANZROSA-N. The full InChI is InChI=1S/C13H13F3INO3/c1-20-11(19)5-3-2-4-8-21-12-9(17)6-7-10(18-12)13(14,15)16/h3,5-7H,2,4,8H2,1H3/b5-3+.
What are the key properties of methyl (E)-6-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate?
methyl (E)-6-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate has a molecular weight of 415.15 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]hex-2-enoate is sourced from PubChem (CID 58255912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).