2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole

C23H22FN5O2 — CID 142575697

IUPAC2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
SMILESFc1cccnc1/C=C/c1nc(COc2ccc(CCCCn3ccnn3)cc2)co1
InChIInChI=1S/C23H22FN5O2/c24-21-5-3-12-25-22(21)10-11-23-27-19(17-31-23)16-30-20-8-6-18(7-9-20)4-1-2-14-29-15-13-26-28-29/h3,5-13,15,17H,1-2,4,14,16H2/b11-10+
InChIKeyYLWPURUOYHJBAI-ZHACJKMWSA-N
MW419.46 g/mol
LogP4.57
Rot. Bonds10

About 2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole

2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole (PubChem CID 142575697) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
PubChem CID142575697
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
SMILESFc1cccnc1/C=C/c1nc(COc2ccc(CCCCn3ccnn3)cc2)co1
InChIInChI=1S/C23H22FN5O2/c24-21-5-3-12-25-22(21)10-11-23-27-19(17-31-23)16-30-20-8-6-18(7-9-20)4-1-2-14-29-15-13-26-28-29/h3,5-13,15,17H,1-2,4,14,16H2/b11-10+
InChIKeyYLWPURUOYHJBAI-ZHACJKMWSA-N
XLogP4.57
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The IUPAC name of 2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole (CID 142575697) is 2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole.
What is the SMILES notation for 2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The canonical SMILES for 2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole is Fc1cccnc1/C=C/c1nc(COc2ccc(CCCCn3ccnn3)cc2)co1.
What is the InChIKey of 2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The InChIKey is YLWPURUOYHJBAI-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H22FN5O2/c24-21-5-3-12-25-22(21)10-11-23-27-19(17-31-23)16-30-20-8-6-18(7-9-20)4-1-2-14-29-15-13-26-28-29/h3,5-13,15,17H,1-2,4,14,16H2/b11-10+.
What are the key properties of 2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole has a molecular weight of 419.46 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 142575697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).