7-phenyl-1-[4-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-2-one

C18H18F3NO3 — CID 91176666

IUPAC7-phenyl-1-[4-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-2-one
SMILESO=C(CCCCCc1ccccc1)Cc1nc(C(=O)C(F)(F)F)co1
InChIInChI=1S/C18H18F3NO3/c19-18(20,21)17(24)15-12-25-16(22-15)11-14(23)10-6-2-5-9-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2
InChIKeyGWSUKPDDRAEWCX-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.33
Rot. Bonds9

About 7-phenyl-1-[4-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-2-one

7-phenyl-1-[4-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-2-one (PubChem CID 91176666) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is 7-phenyl-1-[4-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-2-one.

Molecular Properties

Compound Name7-phenyl-1-[4-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-2-one
PubChem CID91176666
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name7-phenyl-1-[4-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-2-one
SMILESO=C(CCCCCc1ccccc1)Cc1nc(C(=O)C(F)(F)F)co1
InChIInChI=1S/C18H18F3NO3/c19-18(20,21)17(24)15-12-25-16(22-15)11-14(23)10-6-2-5-9-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2
InChIKeyGWSUKPDDRAEWCX-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
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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Related Compounds

2,2,2-trifluoro-1-[2-(7-phenylheptyl)-1,3-oxazol-4-yl]ethanone
CID 68990767
1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-2-one
CID 91384708
7-phenyl-1-(4-pyridin-4-yl-1,3-oxazol-2-yl)heptan-2-one
CID 91490806
7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-one
CID 44554787
1,9-diphenylnonan-5-one
CID 23467830
N,N-dimethyl-2-(7-phenylheptanoyl)-1,3-oxazole-4-carboxamide
CID 44554786
16-phenyl-1-(trifluoromethoxy)hexadecan-2-one
CID 70498618
1-[3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-2-one
CID 91589490
1-(4-fluorophenyl)-5-phenylpentan-2-one
CID 61079516
1-(3-hydroxyphenyl)-12-phenyldodecan-2-one
CID 86118623
15-phenylpentadecanoic acid
CID 2737151
2-(2-aminoethyl)-N-(4-phenylbutyl)-1,3-oxazole-4-carboxamide
CID 4596847

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-1-[4-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-2-one?
The IUPAC name of 7-phenyl-1-[4-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-2-one (CID 91176666) is 7-phenyl-1-[4-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-2-one.
What is the SMILES notation for 7-phenyl-1-[4-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-2-one?
The canonical SMILES for 7-phenyl-1-[4-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-2-one is O=C(CCCCCc1ccccc1)Cc1nc(C(=O)C(F)(F)F)co1.
What is the InChIKey of 7-phenyl-1-[4-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-2-one?
The InChIKey is GWSUKPDDRAEWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3/c19-18(20,21)17(24)15-12-25-16(22-15)11-14(23)10-6-2-5-9-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2.
What are the key properties of 7-phenyl-1-[4-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-2-one?
7-phenyl-1-[4-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-2-one has a molecular weight of 353.34 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-[4-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-2-one is sourced from PubChem (CID 91176666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).