3,3-dimethyl-5-(4-phenylphenyl)-2H-1,3-oxazol-3-ium

C17H18NO+ — CID 91185375

IUPAC3,3-dimethyl-5-(4-phenylphenyl)-2H-1,3-oxazol-3-ium
SMILESC[N+]1(C)C=C(c2ccc(-c3ccccc3)cc2)OC1
InChIInChI=1S/C17H18NO/c1-18(2)12-17(19-13-18)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3/q+1
InChIKeyYSDRYLOSAOJOJI-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.72
Rot. Bonds2

About 3,3-dimethyl-5-(4-phenylphenyl)-2H-1,3-oxazol-3-ium

3,3-dimethyl-5-(4-phenylphenyl)-2H-1,3-oxazol-3-ium (PubChem CID 91185375) has the molecular formula C17H18NO+ and a molecular weight of 252.34 g/mol. Its IUPAC name is 3,3-dimethyl-5-(4-phenylphenyl)-2H-1,3-oxazol-3-ium.

Molecular Properties

Compound Name3,3-dimethyl-5-(4-phenylphenyl)-2H-1,3-oxazol-3-ium
PubChem CID91185375
Molecular FormulaC17H18NO+
Molecular Weight252.34 g/mol
Exact Mass252.14
IUPAC Name3,3-dimethyl-5-(4-phenylphenyl)-2H-1,3-oxazol-3-ium
SMILESC[N+]1(C)C=C(c2ccc(-c3ccccc3)cc2)OC1
InChIInChI=1S/C17H18NO/c1-18(2)12-17(19-13-18)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3/q+1
InChIKeyYSDRYLOSAOJOJI-UHFFFAOYSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(4-phenylphenyl)-2H-1,3-oxazol-3-ium?
The IUPAC name of 3,3-dimethyl-5-(4-phenylphenyl)-2H-1,3-oxazol-3-ium (CID 91185375) is 3,3-dimethyl-5-(4-phenylphenyl)-2H-1,3-oxazol-3-ium.
What is the SMILES notation for 3,3-dimethyl-5-(4-phenylphenyl)-2H-1,3-oxazol-3-ium?
The canonical SMILES for 3,3-dimethyl-5-(4-phenylphenyl)-2H-1,3-oxazol-3-ium is C[N+]1(C)C=C(c2ccc(-c3ccccc3)cc2)OC1.
What is the InChIKey of 3,3-dimethyl-5-(4-phenylphenyl)-2H-1,3-oxazol-3-ium?
The InChIKey is YSDRYLOSAOJOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NO/c1-18(2)12-17(19-13-18)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3/q+1.
What are the key properties of 3,3-dimethyl-5-(4-phenylphenyl)-2H-1,3-oxazol-3-ium?
3,3-dimethyl-5-(4-phenylphenyl)-2H-1,3-oxazol-3-ium has a molecular weight of 252.34 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(4-phenylphenyl)-2H-1,3-oxazol-3-ium is sourced from PubChem (CID 91185375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).