1-(4-acetyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one

C18H21NO3 — CID 44554446

IUPAC1-(4-acetyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one
SMILESCC(=O)c1coc(C(=O)CCCCCCc2ccccc2)n1
InChIInChI=1S/C18H21NO3/c1-14(20)16-13-22-18(19-16)17(21)12-8-3-2-5-9-15-10-6-4-7-11-15/h4,6-7,10-11,13H,2-3,5,8-9,12H2,1H3
InChIKeyYLVGVXYZOJMUNJ-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.25
Rot. Bonds9

About 1-(4-acetyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one

1-(4-acetyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one (PubChem CID 44554446) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(4-acetyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one
PubChem CID44554446
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name1-(4-acetyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one
SMILESCC(=O)c1coc(C(=O)CCCCCCc2ccccc2)n1
InChIInChI=1S/C18H21NO3/c1-14(20)16-13-22-18(19-16)17(21)12-8-3-2-5-9-15-10-6-4-7-11-15/h4,6-7,10-11,13H,2-3,5,8-9,12H2,1H3
InChIKeyYLVGVXYZOJMUNJ-UHFFFAOYSA-N
XLogP4.25
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.25
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 1-(4-acetyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one?
The IUPAC name of 1-(4-acetyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one (CID 44554446) is 1-(4-acetyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one.
What is the SMILES notation for 1-(4-acetyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one?
The canonical SMILES for 1-(4-acetyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one is CC(=O)c1coc(C(=O)CCCCCCc2ccccc2)n1.
What is the InChIKey of 1-(4-acetyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one?
The InChIKey is YLVGVXYZOJMUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-14(20)16-13-22-18(19-16)17(21)12-8-3-2-5-9-15-10-6-4-7-11-15/h4,6-7,10-11,13H,2-3,5,8-9,12H2,1H3.
What are the key properties of 1-(4-acetyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one?
1-(4-acetyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one has a molecular weight of 299.37 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one is sourced from PubChem (CID 44554446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).