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

C17H19NO3 — CID 44554445

IUPAC2-(7-phenylheptanoyl)-1,3-oxazole-4-carbaldehyde
SMILESO=Cc1coc(C(=O)CCCCCCc2ccccc2)n1
InChIInChI=1S/C17H19NO3/c19-12-15-13-21-17(18-15)16(20)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,12-13H,1-2,4,7-8,11H2
InChIKeyCLWIISIKUDVYMX-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.86
Rot. Bonds9

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

2-(7-phenylheptanoyl)-1,3-oxazole-4-carbaldehyde (PubChem CID 44554445) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-(7-phenylheptanoyl)-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(7-phenylheptanoyl)-1,3-oxazole-4-carbaldehyde
PubChem CID44554445
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-(7-phenylheptanoyl)-1,3-oxazole-4-carbaldehyde
SMILESO=Cc1coc(C(=O)CCCCCCc2ccccc2)n1
InChIInChI=1S/C17H19NO3/c19-12-15-13-21-17(18-15)16(20)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,12-13H,1-2,4,7-8,11H2
InChIKeyCLWIISIKUDVYMX-UHFFFAOYSA-N
XLogP3.86
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-carbaldehyde?
The IUPAC name of 2-(7-phenylheptanoyl)-1,3-oxazole-4-carbaldehyde (CID 44554445) is 2-(7-phenylheptanoyl)-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-(7-phenylheptanoyl)-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-(7-phenylheptanoyl)-1,3-oxazole-4-carbaldehyde is O=Cc1coc(C(=O)CCCCCCc2ccccc2)n1.
What is the InChIKey of 2-(7-phenylheptanoyl)-1,3-oxazole-4-carbaldehyde?
The InChIKey is CLWIISIKUDVYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c19-12-15-13-21-17(18-15)16(20)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,12-13H,1-2,4,7-8,11H2.
What are the key properties of 2-(7-phenylheptanoyl)-1,3-oxazole-4-carbaldehyde?
2-(7-phenylheptanoyl)-1,3-oxazole-4-carbaldehyde has a molecular weight of 285.34 g/mol, XLogP of 3.86, 9 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-carbaldehyde is sourced from PubChem (CID 44554445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).