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

C17H18N2O2 — CID 58369509

IUPAC1-(4-isocyano-1,3-oxazol-2-yl)-7-phenylheptan-1-one
SMILES[C-]#[N+]c1coc(C(=O)CCCCCCc2ccccc2)n1
InChIInChI=1S/C17H18N2O2/c1-18-16-13-21-17(19-16)15(20)12-8-3-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13H,2-3,5,8-9,12H2
InChIKeyOGVXVLPFZHTVKQ-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.60
Rot. Bonds8

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

1-(4-isocyano-1,3-oxazol-2-yl)-7-phenylheptan-1-one (PubChem CID 58369509) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-(4-isocyano-1,3-oxazol-2-yl)-7-phenylheptan-1-one.

Molecular Properties

Compound Name1-(4-isocyano-1,3-oxazol-2-yl)-7-phenylheptan-1-one
PubChem CID58369509
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name1-(4-isocyano-1,3-oxazol-2-yl)-7-phenylheptan-1-one
SMILES[C-]#[N+]c1coc(C(=O)CCCCCCc2ccccc2)n1
InChIInChI=1S/C17H18N2O2/c1-18-16-13-21-17(19-16)15(20)12-8-3-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13H,2-3,5,8-9,12H2
InChIKeyOGVXVLPFZHTVKQ-UHFFFAOYSA-N
XLogP4.60
TPSA47.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-one
CID 44554787
N,N-dimethyl-2-(7-phenylheptanoyl)-1,3-oxazole-4-carboxamide
CID 44554786
1-[5-(3-isocyanophenyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one
CID 58956226
7-phenyl-1-(5-phenyl-1,3-oxazol-2-yl)heptan-1-one
CID 11279040
15-phenylpentadecanoic acid
CID 2737151
7-phenyl-1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)heptan-1-one
CID 24951001
1,9-diphenylnonan-5-one
CID 23467830
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
potassium 15-phenylpentadecanoate
CID 23717018
7-phenyl-1-[4-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-2-one
CID 91176666
13-phenyltridecane-2,4-dione
CID 19792481

Frequently Asked Questions

What is the IUPAC name of 1-(4-isocyano-1,3-oxazol-2-yl)-7-phenylheptan-1-one?
The IUPAC name of 1-(4-isocyano-1,3-oxazol-2-yl)-7-phenylheptan-1-one (CID 58369509) is 1-(4-isocyano-1,3-oxazol-2-yl)-7-phenylheptan-1-one.
What is the SMILES notation for 1-(4-isocyano-1,3-oxazol-2-yl)-7-phenylheptan-1-one?
The canonical SMILES for 1-(4-isocyano-1,3-oxazol-2-yl)-7-phenylheptan-1-one is [C-]#[N+]c1coc(C(=O)CCCCCCc2ccccc2)n1.
What is the InChIKey of 1-(4-isocyano-1,3-oxazol-2-yl)-7-phenylheptan-1-one?
The InChIKey is OGVXVLPFZHTVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-18-16-13-21-17(19-16)15(20)12-8-3-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13H,2-3,5,8-9,12H2.
What are the key properties of 1-(4-isocyano-1,3-oxazol-2-yl)-7-phenylheptan-1-one?
1-(4-isocyano-1,3-oxazol-2-yl)-7-phenylheptan-1-one has a molecular weight of 282.34 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isocyano-1,3-oxazol-2-yl)-7-phenylheptan-1-one is sourced from PubChem (CID 58369509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).