(2E,4E,6E)-5-[3-[1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2,4-oxadiazol-5-yl]-7-fluoro-2-methylhepta-2,4,6-trienoic acid

C21H20FN3O5 — CID 129267646

IUPAC(2E,4E,6E)-5-[3-[1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2,4-oxadiazol-5-yl]-7-fluoro-2-methylhepta-2,4,6-trienoic acid
SMILESC/C(=C\C=C(/C=C/F)c1nc(C(C)Oc2ccc(C(=O)C3CC3)nc2)no1)C(=O)O
InChIInChI=1S/C21H20FN3O5/c1-12(21(27)28)3-4-15(9-10-22)20-24-19(25-30-20)13(2)29-16-7-8-17(23-11-16)18(26)14-5-6-14/h3-4,7-11,13-14H,5-6H2,1-2H3,(H,27,28)/b10-9+,12-3+,15-4+
InChIKeyXAJXMWQRUDBDPF-ZETSGYFOSA-N
MW413.41 g/mol
LogP4.09
Rot. Bonds9

About (2E,4E,6E)-5-[3-[1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2,4-oxadiazol-5-yl]-7-fluoro-2-methylhepta-2,4,6-trienoic acid

(2E,4E,6E)-5-[3-[1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2,4-oxadiazol-5-yl]-7-fluoro-2-methylhepta-2,4,6-trienoic acid (PubChem CID 129267646) has the molecular formula C21H20FN3O5 and a molecular weight of 413.41 g/mol. Its IUPAC name is (2E,4E,6E)-5-[3-[1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2,4-oxadiazol-5-yl]-7-fluoro-2-methylhepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-5-[3-[1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2,4-oxadiazol-5-yl]-7-fluoro-2-methylhepta-2,4,6-trienoic acid
PubChem CID129267646
Molecular FormulaC21H20FN3O5
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Name(2E,4E,6E)-5-[3-[1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2,4-oxadiazol-5-yl]-7-fluoro-2-methylhepta-2,4,6-trienoic acid
SMILESC/C(=C\C=C(/C=C/F)c1nc(C(C)Oc2ccc(C(=O)C3CC3)nc2)no1)C(=O)O
InChIInChI=1S/C21H20FN3O5/c1-12(21(27)28)3-4-15(9-10-22)20-24-19(25-30-20)13(2)29-16-7-8-17(23-11-16)18(26)14-5-6-14/h3-4,7-11,13-14H,5-6H2,1-2H3,(H,27,28)/b10-9+,12-3+,15-4+
InChIKeyXAJXMWQRUDBDPF-ZETSGYFOSA-N
XLogP4.09
TPSA115.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2E,4E,6E)-5-[3-[1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2,4-oxadiazol-5-yl]-7-fluoro-2-methylhepta-2,4,6-trienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-5-[3-[1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2,4-oxadiazol-5-yl]-7-fluoro-2-methylhepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-5-[3-[1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2,4-oxadiazol-5-yl]-7-fluoro-2-methylhepta-2,4,6-trienoic acid (CID 129267646) is (2E,4E,6E)-5-[3-[1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2,4-oxadiazol-5-yl]-7-fluoro-2-methylhepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-5-[3-[1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2,4-oxadiazol-5-yl]-7-fluoro-2-methylhepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-5-[3-[1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2,4-oxadiazol-5-yl]-7-fluoro-2-methylhepta-2,4,6-trienoic acid is C/C(=C\C=C(/C=C/F)c1nc(C(C)Oc2ccc(C(=O)C3CC3)nc2)no1)C(=O)O.
What is the InChIKey of (2E,4E,6E)-5-[3-[1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2,4-oxadiazol-5-yl]-7-fluoro-2-methylhepta-2,4,6-trienoic acid?
The InChIKey is XAJXMWQRUDBDPF-ZETSGYFOSA-N. The full InChI is InChI=1S/C21H20FN3O5/c1-12(21(27)28)3-4-15(9-10-22)20-24-19(25-30-20)13(2)29-16-7-8-17(23-11-16)18(26)14-5-6-14/h3-4,7-11,13-14H,5-6H2,1-2H3,(H,27,28)/b10-9+,12-3+,15-4+.
What are the key properties of (2E,4E,6E)-5-[3-[1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2,4-oxadiazol-5-yl]-7-fluoro-2-methylhepta-2,4,6-trienoic acid?
(2E,4E,6E)-5-[3-[1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2,4-oxadiazol-5-yl]-7-fluoro-2-methylhepta-2,4,6-trienoic acid has a molecular weight of 413.41 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-5-[3-[1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2,4-oxadiazol-5-yl]-7-fluoro-2-methylhepta-2,4,6-trienoic acid is sourced from PubChem (CID 129267646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).