1-(Oxazol-2-yl)-7-phenylheptan-1-one

C16H19NO2 — CID 11991808

IUPAC1-(1,3-oxazol-2-yl)-7-phenylheptan-1-one
SMILESC1=CC=C(C=C1)CCCCCCC(=O)C2=NC=CO2
InChIInChI=1S/C16H19NO2/c18-15(16-17-12-13-19-16)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
InChIKeyGWMQJJIAUUBGNE-UHFFFAOYSA-N
MW257.33 g/mol
LogP4.20
Rot. Bonds8

About 1-(Oxazol-2-yl)-7-phenylheptan-1-one

1-(Oxazol-2-yl)-7-phenylheptan-1-one (PubChem CID 11991808) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-(1,3-oxazol-2-yl)-7-phenylheptan-1-one.

Molecular Properties

Compound Name1-(Oxazol-2-yl)-7-phenylheptan-1-one
PubChem CID11991808
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name1-(1,3-oxazol-2-yl)-7-phenylheptan-1-one
SMILESC1=CC=C(C=C1)CCCCCCC(=O)C2=NC=CO2
InChIInChI=1S/C16H19NO2/c18-15(16-17-12-13-19-16)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
InChIKeyGWMQJJIAUUBGNE-UHFFFAOYSA-N
XLogP4.20
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity261

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(Oxazol-2-yl)-7-phenylheptan-1-one?
The IUPAC name of 1-(Oxazol-2-yl)-7-phenylheptan-1-one (CID 11991808) is 1-(1,3-oxazol-2-yl)-7-phenylheptan-1-one.
What is the SMILES notation for 1-(Oxazol-2-yl)-7-phenylheptan-1-one?
The canonical SMILES for 1-(Oxazol-2-yl)-7-phenylheptan-1-one is C1=CC=C(C=C1)CCCCCCC(=O)C2=NC=CO2.
What is the InChIKey of 1-(Oxazol-2-yl)-7-phenylheptan-1-one?
The InChIKey is GWMQJJIAUUBGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c18-15(16-17-12-13-19-16)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 1-(Oxazol-2-yl)-7-phenylheptan-1-one?
1-(Oxazol-2-yl)-7-phenylheptan-1-one has a molecular weight of 257.33 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(Oxazol-2-yl)-7-phenylheptan-1-one is sourced from PubChem (CID 11991808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).