5-isocyano-2-(7-phenylheptan-2-yl)-1,3-oxazole

C17H20N2O — CID 59248871

IUPAC5-isocyano-2-(7-phenylheptan-2-yl)-1,3-oxazole
SMILES[C-]#[N+]c1cnc(C(C)CCCCCc2ccccc2)o1
InChIInChI=1S/C17H20N2O/c1-14(17-19-13-16(18-2)20-17)9-5-3-6-10-15-11-7-4-8-12-15/h4,7-8,11-14H,3,5-6,9-10H2,1H3
InChIKeyITZYDJUXNVQGPJ-UHFFFAOYSA-N
MW268.36 g/mol
LogP5.13
Rot. Bonds7

About 5-isocyano-2-(7-phenylheptan-2-yl)-1,3-oxazole

5-isocyano-2-(7-phenylheptan-2-yl)-1,3-oxazole (PubChem CID 59248871) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 5-isocyano-2-(7-phenylheptan-2-yl)-1,3-oxazole.

Molecular Properties

Compound Name5-isocyano-2-(7-phenylheptan-2-yl)-1,3-oxazole
PubChem CID59248871
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name5-isocyano-2-(7-phenylheptan-2-yl)-1,3-oxazole
SMILES[C-]#[N+]c1cnc(C(C)CCCCCc2ccccc2)o1
InChIInChI=1S/C17H20N2O/c1-14(17-19-13-16(18-2)20-17)9-5-3-6-10-15-11-7-4-8-12-15/h4,7-8,11-14H,3,5-6,9-10H2,1H3
InChIKeyITZYDJUXNVQGPJ-UHFFFAOYSA-N
XLogP5.13
TPSA30.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.36
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

6-phenylhexan-2-ylbenzene
CID 19704587
4-(7-phenylheptan-2-yl)pyridine
CID 14883828
4-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685809
2-(1-chloroethyl)-5-(3-phenylpropyl)-1,3-oxazole
CID 65180038
1-[5-(3-phenylpropyl)-1,3-oxazol-2-yl]ethanamine
CID 65179120
[(2R)-5-phenylpentan-2-yl]benzene
CID 143889057
5-methylheptylbenzene
CID 564254
dihydroxy-methyl-(6-phenylhexyl)silane
CID 11586756
15-phenylpentadecane-1,1-diol
CID 139927269
4-phenylbutylbenzene
CID 141301927
2-methyl-7-phenylheptan-3-ol
CID 10976646
trimethyl(2-phenylethyl)phosphanium
CID 10777798

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2-(7-phenylheptan-2-yl)-1,3-oxazole?
The IUPAC name of 5-isocyano-2-(7-phenylheptan-2-yl)-1,3-oxazole (CID 59248871) is 5-isocyano-2-(7-phenylheptan-2-yl)-1,3-oxazole.
What is the SMILES notation for 5-isocyano-2-(7-phenylheptan-2-yl)-1,3-oxazole?
The canonical SMILES for 5-isocyano-2-(7-phenylheptan-2-yl)-1,3-oxazole is [C-]#[N+]c1cnc(C(C)CCCCCc2ccccc2)o1.
What is the InChIKey of 5-isocyano-2-(7-phenylheptan-2-yl)-1,3-oxazole?
The InChIKey is ITZYDJUXNVQGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-14(17-19-13-16(18-2)20-17)9-5-3-6-10-15-11-7-4-8-12-15/h4,7-8,11-14H,3,5-6,9-10H2,1H3.
What are the key properties of 5-isocyano-2-(7-phenylheptan-2-yl)-1,3-oxazole?
5-isocyano-2-(7-phenylheptan-2-yl)-1,3-oxazole has a molecular weight of 268.36 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2-(7-phenylheptan-2-yl)-1,3-oxazole is sourced from PubChem (CID 59248871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).