2-(4-hexylphenyl)-4H-1,3-oxazol-5-one

C15H19NO2 — CID 54096889

IUPAC2-(4-hexylphenyl)-4H-1,3-oxazol-5-one
SMILESCCCCCCc1ccc(C2=NCC(=O)O2)cc1
InChIInChI=1S/C15H19NO2/c1-2-3-4-5-6-12-7-9-13(10-8-12)15-16-11-14(17)18-15/h7-10H,2-6,11H2,1H3
InChIKeyMXSWTYWSNHWFGV-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.11
Rot. Bonds6

About 2-(4-hexylphenyl)-4H-1,3-oxazol-5-one

2-(4-hexylphenyl)-4H-1,3-oxazol-5-one (PubChem CID 54096889) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-(4-hexylphenyl)-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-hexylphenyl)-4H-1,3-oxazol-5-one
PubChem CID54096889
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-(4-hexylphenyl)-4H-1,3-oxazol-5-one
SMILESCCCCCCc1ccc(C2=NCC(=O)O2)cc1
InChIInChI=1S/C15H19NO2/c1-2-3-4-5-6-12-7-9-13(10-8-12)15-16-11-14(17)18-15/h7-10H,2-6,11H2,1H3
InChIKeyMXSWTYWSNHWFGV-UHFFFAOYSA-N
XLogP3.11
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylphenyl)-4H-1,3-oxazol-5-one?
The IUPAC name of 2-(4-hexylphenyl)-4H-1,3-oxazol-5-one (CID 54096889) is 2-(4-hexylphenyl)-4H-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-hexylphenyl)-4H-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-hexylphenyl)-4H-1,3-oxazol-5-one is CCCCCCc1ccc(C2=NCC(=O)O2)cc1.
What is the InChIKey of 2-(4-hexylphenyl)-4H-1,3-oxazol-5-one?
The InChIKey is MXSWTYWSNHWFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-2-3-4-5-6-12-7-9-13(10-8-12)15-16-11-14(17)18-15/h7-10H,2-6,11H2,1H3.
What are the key properties of 2-(4-hexylphenyl)-4H-1,3-oxazol-5-one?
2-(4-hexylphenyl)-4H-1,3-oxazol-5-one has a molecular weight of 245.32 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylphenyl)-4H-1,3-oxazol-5-one is sourced from PubChem (CID 54096889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).