5-but-3-enyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole

C14H17NO2 — CID 86058522

IUPAC5-but-3-enyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
SMILESC=CCCC1CC(c2ccc(OC)cc2)=NO1
InChIInChI=1S/C14H17NO2/c1-3-4-5-13-10-14(15-17-13)11-6-8-12(16-2)9-7-11/h3,6-9,13H,1,4-5,10H2,2H3
InChIKeyVAWWNNMVOPJPKH-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.15
Rot. Bonds5

About 5-but-3-enyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole

5-but-3-enyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 86058522) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-but-3-enyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-but-3-enyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
PubChem CID86058522
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name5-but-3-enyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
SMILESC=CCCC1CC(c2ccc(OC)cc2)=NO1
InChIInChI=1S/C14H17NO2/c1-3-4-5-13-10-14(15-17-13)11-6-8-12(16-2)9-7-11/h3,6-9,13H,1,4-5,10H2,2H3
InChIKeyVAWWNNMVOPJPKH-UHFFFAOYSA-N
XLogP3.15
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(bromomethyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 99994013
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11310285
[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11041952
(5R)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 71562212
2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
CID 51674838
(5S)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 71562323
(5R)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 71562094
(5S)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 71562209
N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-methylpropanamide
CID 24715443
(5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole
CID 6931937
3-bromo-5-but-3-enyl-4,5-dihydro-1,2-oxazole
CID 71419026
(1R)-1-[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-1-ol
CID 15668477

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-but-3-enyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole (CID 86058522) is 5-but-3-enyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-but-3-enyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-but-3-enyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole is C=CCCC1CC(c2ccc(OC)cc2)=NO1.
What is the InChIKey of 5-but-3-enyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is VAWWNNMVOPJPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-4-5-13-10-14(15-17-13)11-6-8-12(16-2)9-7-11/h3,6-9,13H,1,4-5,10H2,2H3.
What are the key properties of 5-but-3-enyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole?
5-but-3-enyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 231.30 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 86058522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).