2-hexyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one

C16H19NO3 — CID 163165382

IUPAC2-hexyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCCC1=NC(=Cc2ccc(O)cc2)C(=O)O1
InChIInChI=1S/C16H19NO3/c1-2-3-4-5-6-15-17-14(16(19)20-15)11-12-7-9-13(18)10-8-12/h7-11,18H,2-6H2,1H3
InChIKeySNGRWYLYWQXQAS-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.66
Rot. Bonds6

About 2-hexyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one

2-hexyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 163165382) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-hexyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-hexyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID163165382
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-hexyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCCC1=NC(=Cc2ccc(O)cc2)C(=O)O1
InChIInChI=1S/C16H19NO3/c1-2-3-4-5-6-15-17-14(16(19)20-15)11-12-7-9-13(18)10-8-12/h7-11,18H,2-6H2,1H3
InChIKeySNGRWYLYWQXQAS-UHFFFAOYSA-N
XLogP3.66
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-hexyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-decyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 163139294
(4Z)-2-butyl-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 155424545
(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one
CID 6297754
5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one
CID 154229841
(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6072081
(4E)-4-[(4-methylphenyl)methylidene]-2-(2-methylpropyl)-1,3-oxazol-5-one
CID 108936083
(5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-methylimidazol-4-one
CID 102017980
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1,3-oxazol-5-one
CID 108936523
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936298
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936444
(4E)-4-[(4-tert-butylphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1,3-oxazol-5-one
CID 108936557
2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4608824

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-hexyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one (CID 163165382) is 2-hexyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-hexyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-hexyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one is CCCCCCC1=NC(=Cc2ccc(O)cc2)C(=O)O1.
What is the InChIKey of 2-hexyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is SNGRWYLYWQXQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-3-4-5-6-15-17-14(16(19)20-15)11-12-7-9-13(18)10-8-12/h7-11,18H,2-6H2,1H3.
What are the key properties of 2-hexyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one?
2-hexyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 273.33 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 163165382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).