2-(7-phenylheptanoyl)-1,3-oxazole-4-carbonitrile

C17H18N2O2 — CID 25147546

IUPAC2-(7-phenylheptanoyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1coc(C(=O)CCCCCCc2ccccc2)n1
InChIInChI=1S/C17H18N2O2/c18-12-15-13-21-17(19-15)16(20)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,13H,1-2,4,7-8,11H2
InChIKeyIGDLMZPDBOKHRJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.92
Rot. Bonds8

About 2-(7-phenylheptanoyl)-1,3-oxazole-4-carbonitrile

2-(7-phenylheptanoyl)-1,3-oxazole-4-carbonitrile (PubChem CID 25147546) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-(7-phenylheptanoyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(7-phenylheptanoyl)-1,3-oxazole-4-carbonitrile
PubChem CID25147546
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-(7-phenylheptanoyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1coc(C(=O)CCCCCCc2ccccc2)n1
InChIInChI=1S/C17H18N2O2/c18-12-15-13-21-17(19-15)16(20)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,13H,1-2,4,7-8,11H2
InChIKeyIGDLMZPDBOKHRJ-UHFFFAOYSA-N
XLogP3.92
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(7-phenylheptanoyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(7-phenylheptanoyl)-1,3-oxazole-4-carbonitrile (CID 25147546) is 2-(7-phenylheptanoyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(7-phenylheptanoyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(7-phenylheptanoyl)-1,3-oxazole-4-carbonitrile is N#Cc1coc(C(=O)CCCCCCc2ccccc2)n1.
What is the InChIKey of 2-(7-phenylheptanoyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is IGDLMZPDBOKHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c18-12-15-13-21-17(19-15)16(20)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,13H,1-2,4,7-8,11H2.
What are the key properties of 2-(7-phenylheptanoyl)-1,3-oxazole-4-carbonitrile?
2-(7-phenylheptanoyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 282.34 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-phenylheptanoyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 25147546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).