3-[4-(phenoxymethyl)phenyl]-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]propan-1-one

C25H20N6O3 — CID 24800683

IUPAC3-[4-(phenoxymethyl)phenyl]-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]propan-1-one
SMILESO=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(-c2cccc(-c3nn[nH]n3)n2)o1
InChIInChI=1S/C25H20N6O3/c32-22(14-13-17-9-11-18(12-10-17)16-33-19-5-2-1-3-6-19)25-26-15-23(34-25)20-7-4-8-21(27-20)24-28-30-31-29-24/h1-12,15H,13-14,16H2,(H,28,29,30,31)
InChIKeyGHJDYBSUAPPIGA-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.31
Rot. Bonds9

About 3-[4-(phenoxymethyl)phenyl]-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]propan-1-one

3-[4-(phenoxymethyl)phenyl]-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]propan-1-one (PubChem CID 24800683) has the molecular formula C25H20N6O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is 3-[4-(phenoxymethyl)phenyl]-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(phenoxymethyl)phenyl]-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]propan-1-one
PubChem CID24800683
Molecular FormulaC25H20N6O3
Molecular Weight452.47 g/mol
Exact Mass452.16
IUPAC Name3-[4-(phenoxymethyl)phenyl]-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]propan-1-one
SMILESO=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(-c2cccc(-c3nn[nH]n3)n2)o1
InChIInChI=1S/C25H20N6O3/c32-22(14-13-17-9-11-18(12-10-17)16-33-19-5-2-1-3-6-19)25-26-15-23(34-25)20-7-4-8-21(27-20)24-28-30-31-29-24/h1-12,15H,13-14,16H2,(H,28,29,30,31)
InChIKeyGHJDYBSUAPPIGA-UHFFFAOYSA-N
XLogP4.31
TPSA119.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(phenoxymethyl)phenyl]-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]propan-1-one?
The IUPAC name of 3-[4-(phenoxymethyl)phenyl]-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]propan-1-one (CID 24800683) is 3-[4-(phenoxymethyl)phenyl]-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]propan-1-one.
What is the SMILES notation for 3-[4-(phenoxymethyl)phenyl]-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]propan-1-one?
The canonical SMILES for 3-[4-(phenoxymethyl)phenyl]-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]propan-1-one is O=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(-c2cccc(-c3nn[nH]n3)n2)o1.
What is the InChIKey of 3-[4-(phenoxymethyl)phenyl]-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]propan-1-one?
The InChIKey is GHJDYBSUAPPIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3/c32-22(14-13-17-9-11-18(12-10-17)16-33-19-5-2-1-3-6-19)25-26-15-23(34-25)20-7-4-8-21(27-20)24-28-30-31-29-24/h1-12,15H,13-14,16H2,(H,28,29,30,31).
What are the key properties of 3-[4-(phenoxymethyl)phenyl]-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]propan-1-one?
3-[4-(phenoxymethyl)phenyl]-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]propan-1-one has a molecular weight of 452.47 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(phenoxymethyl)phenyl]-1-[5-[6-(2H-tetrazol-5-yl)-2-pyridinyl]-1,3-oxazol-2-yl]propan-1-one is sourced from PubChem (CID 24800683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).