5-[(4-propylphenyl)methyl]-2H-1,3-oxazol-2-id-4-one

C13H14NO2- — CID 154411377

IUPAC5-[(4-propylphenyl)methyl]-2H-1,3-oxazol-2-id-4-one
SMILESCCCc1ccc(CC2O[C-]=NC2=O)cc1
InChIInChI=1S/C13H14NO2/c1-2-3-10-4-6-11(7-5-10)8-12-13(15)14-9-16-12/h4-7,12H,2-3,8H2,1H3/q-1
InChIKeyWFOVJTNUCNMBLN-UHFFFAOYSA-N
MW216.26 g/mol
LogP2.01
Rot. Bonds4

About 5-[(4-propylphenyl)methyl]-2H-1,3-oxazol-2-id-4-one

5-[(4-propylphenyl)methyl]-2H-1,3-oxazol-2-id-4-one (PubChem CID 154411377) has the molecular formula C13H14NO2- and a molecular weight of 216.26 g/mol. Its IUPAC name is 5-[(4-propylphenyl)methyl]-2H-1,3-oxazol-2-id-4-one.

Molecular Properties

Compound Name5-[(4-propylphenyl)methyl]-2H-1,3-oxazol-2-id-4-one
PubChem CID154411377
Molecular FormulaC13H14NO2-
Molecular Weight216.26 g/mol
Exact Mass216.10
IUPAC Name5-[(4-propylphenyl)methyl]-2H-1,3-oxazol-2-id-4-one
SMILESCCCc1ccc(CC2O[C-]=NC2=O)cc1
InChIInChI=1S/C13H14NO2/c1-2-3-10-4-6-11(7-5-10)8-12-13(15)14-9-16-12/h4-7,12H,2-3,8H2,1H3/q-1
InChIKeyWFOVJTNUCNMBLN-UHFFFAOYSA-N
XLogP2.01
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Benzyl-5-prop-2-enyl-2-(trifluoromethyl)-1,3-oxazol-4-one
CID 18966476
(5R)-5-benzyl-5-prop-2-enyl-2-(trifluoromethyl)-1,3-oxazol-4-one
CID 67852439
5-[(2-Fluorophenyl)methyl]-1,3-oxazol-4-one
CID 68121434
5-[(4-Fluorophenyl)methyl]-1,3-oxazol-4-one
CID 68121566
5-[(3-Fluorophenyl)methyl]-1,3-oxazol-4-one
CID 68121958
5-[2-(2-Fluorophenyl)ethyl]-1,3-oxazol-4-one
CID 70589753
N-fluoro-2-methoxy-2-methyl-3-phenylpropanamide
CID 91304248
5-[(3-fluorophenyl)methyl]-2H-1,3-oxazol-2-id-4-one
CID 154411381
5-[2-(2-fluorophenyl)ethyl]-2H-1,3-oxazol-2-id-4-one
CID 177706486
(2S)-N,2-dimethoxy-N-methyl-3-phenylpropanamide
CID 10846731
5-Benzyl-3-methyl-1,3-oxazolidin-4-one
CID 13198478
2-Ethoxy-3-[4-(2-hydroxyethyl)phenyl]propanamide
CID 17777811

Frequently Asked Questions

What is the IUPAC name of 5-[(4-propylphenyl)methyl]-2H-1,3-oxazol-2-id-4-one?
The IUPAC name of 5-[(4-propylphenyl)methyl]-2H-1,3-oxazol-2-id-4-one (CID 154411377) is 5-[(4-propylphenyl)methyl]-2H-1,3-oxazol-2-id-4-one.
What is the SMILES notation for 5-[(4-propylphenyl)methyl]-2H-1,3-oxazol-2-id-4-one?
The canonical SMILES for 5-[(4-propylphenyl)methyl]-2H-1,3-oxazol-2-id-4-one is CCCc1ccc(CC2O[C-]=NC2=O)cc1.
What is the InChIKey of 5-[(4-propylphenyl)methyl]-2H-1,3-oxazol-2-id-4-one?
The InChIKey is WFOVJTNUCNMBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14NO2/c1-2-3-10-4-6-11(7-5-10)8-12-13(15)14-9-16-12/h4-7,12H,2-3,8H2,1H3/q-1.
What are the key properties of 5-[(4-propylphenyl)methyl]-2H-1,3-oxazol-2-id-4-one?
5-[(4-propylphenyl)methyl]-2H-1,3-oxazol-2-id-4-one has a molecular weight of 216.26 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-propylphenyl)methyl]-2H-1,3-oxazol-2-id-4-one is sourced from PubChem (CID 154411377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).