2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylic acid

C17H19NO4 — CID 11991892

IUPAC2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIInChI=1S/C17H19NO4/c19-14(16-18-12-15(22-16)17(20)21)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2,(H,20,21)
InChIKeyYYZORCCDLMGZTQ-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.75
Rot. Bonds9

About 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylic acid

2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 11991892) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylic acid
PubChem CID11991892
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIInChI=1S/C17H19NO4/c19-14(16-18-12-15(22-16)17(20)21)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2,(H,20,21)
InChIKeyYYZORCCDLMGZTQ-UHFFFAOYSA-N
XLogP3.75
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
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-5-carboxylic acid?
The IUPAC name of 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylic acid (CID 11991892) is 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylic acid is O=C(O)c1cnc(C(=O)CCCCCCc2ccccc2)o1.
What is the InChIKey of 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is YYZORCCDLMGZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c19-14(16-18-12-15(22-16)17(20)21)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2,(H,20,21).
What are the key properties of 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylic acid?
2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 11991892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).