6-[2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carbonitrile

C25H19N3O3 — CID 24800521

IUPAC6-[2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(-c2cnc(C(=O)CCc3ccc(COc4ccccc4)cc3)o2)n1
InChIInChI=1S/C25H19N3O3/c26-15-20-5-4-8-22(28-20)24-16-27-25(31-24)23(29)14-13-18-9-11-19(12-10-18)17-30-21-6-2-1-3-7-21/h1-12,16H,13-14,17H2
InChIKeyILNRAGIQTMVESE-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.00
Rot. Bonds8

About 6-[2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carbonitrile

6-[2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carbonitrile (PubChem CID 24800521) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 6-[2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carbonitrile
PubChem CID24800521
Molecular FormulaC25H19N3O3
Molecular Weight409.45 g/mol
Exact Mass409.14
IUPAC Name6-[2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(-c2cnc(C(=O)CCc3ccc(COc4ccccc4)cc3)o2)n1
InChIInChI=1S/C25H19N3O3/c26-15-20-5-4-8-22(28-20)24-16-27-25(31-24)23(29)14-13-18-9-11-19(12-10-18)17-30-21-6-2-1-3-7-21/h1-12,16H,13-14,17H2
InChIKeyILNRAGIQTMVESE-UHFFFAOYSA-N
XLogP5.00
TPSA89.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carbonitrile (CID 24800521) is 6-[2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carbonitrile is N#Cc1cccc(-c2cnc(C(=O)CCc3ccc(COc4ccccc4)cc3)o2)n1.
What is the InChIKey of 6-[2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carbonitrile?
The InChIKey is ILNRAGIQTMVESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3/c26-15-20-5-4-8-22(28-20)24-16-27-25(31-24)23(29)14-13-18-9-11-19(12-10-18)17-30-21-6-2-1-3-7-21/h1-12,16H,13-14,17H2.
What are the key properties of 6-[2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carbonitrile?
6-[2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carbonitrile has a molecular weight of 409.45 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[4-(phenoxymethyl)phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 24800521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).