7-phenyl-1-[5-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-1-one

C18H18F3NO3 — CID 11991812

IUPAC7-phenyl-1-[5-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1ncc(C(=O)C(F)(F)F)o1
InChIInChI=1S/C18H18F3NO3/c19-18(20,21)16(24)15-12-22-17(25-15)14(23)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
InChIKeyZXSWBMADQKMLJU-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.80
Rot. Bonds9

About 7-phenyl-1-[5-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-1-one

7-phenyl-1-[5-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-1-one (PubChem CID 11991812) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is 7-phenyl-1-[5-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-1-one.

Molecular Properties

Compound Name7-phenyl-1-[5-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-1-one
PubChem CID11991812
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name7-phenyl-1-[5-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1ncc(C(=O)C(F)(F)F)o1
InChIInChI=1S/C18H18F3NO3/c19-18(20,21)16(24)15-12-22-17(25-15)14(23)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
InChIKeyZXSWBMADQKMLJU-UHFFFAOYSA-N
XLogP4.80
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-phenyl-1-[5-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-1-[5-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-1-one?
The IUPAC name of 7-phenyl-1-[5-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-1-one (CID 11991812) is 7-phenyl-1-[5-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-1-one.
What is the SMILES notation for 7-phenyl-1-[5-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-1-one?
The canonical SMILES for 7-phenyl-1-[5-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-1-one is O=C(CCCCCCc1ccccc1)c1ncc(C(=O)C(F)(F)F)o1.
What is the InChIKey of 7-phenyl-1-[5-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-1-one?
The InChIKey is ZXSWBMADQKMLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3/c19-18(20,21)16(24)15-12-22-17(25-15)14(23)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.
What are the key properties of 7-phenyl-1-[5-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-1-one?
7-phenyl-1-[5-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-1-one has a molecular weight of 353.34 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-[5-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-1-one is sourced from PubChem (CID 11991812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).