5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole

C22H32N2O2 — CID 86091004

IUPAC5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole
SMILESCCCCCC1CC(c2ccc(C3=NOC(CCCCC)C3)cc2)=NO1
InChIInChI=1S/C22H32N2O2/c1-3-5-7-9-19-15-21(23-25-19)17-11-13-18(14-12-17)22-16-20(26-24-22)10-8-6-4-2/h11-14,19-20H,3-10,15-16H2,1-2H3
InChIKeyIXFCTRARKLFFHV-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.83
Rot. Bonds10

About 5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole

5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole (PubChem CID 86091004) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole
PubChem CID86091004
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole
SMILESCCCCCC1CC(c2ccc(C3=NOC(CCCCC)C3)cc2)=NO1
InChIInChI=1S/C22H32N2O2/c1-3-5-7-9-19-15-21(23-25-19)17-11-13-18(14-12-17)22-16-20(26-24-22)10-8-6-4-2/h11-14,19-20H,3-10,15-16H2,1-2H3
InChIKeyIXFCTRARKLFFHV-UHFFFAOYSA-N
XLogP5.83
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-octyl-3-pyridin-4-yl-4,5-dihydro-1,2-oxazole
CID 91719392
methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 7319745
5-octyl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole
CID 91719391
3-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)benzonitrile
CID 25136573
acetylene;(5R)-3-methyl-5-pentyl-4,5-dihydro-1,2-oxazole
CID 143617767
(5S)-5-hexyl-3-[(2S)-5-phenyl-3,4-dihydro-2H-pyrrol-2-yl]-4,5-dihydro-1,2-oxazole
CID 10040355
5-(bromomethyl)-3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole
CID 102568558
N-methyl-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 42789312
5-but-3-enyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 86058522
1-(5-heptyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone
CID 102418661
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11310285
[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 95348408

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole (CID 86091004) is 5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole is CCCCCC1CC(c2ccc(C3=NOC(CCCCC)C3)cc2)=NO1.
What is the InChIKey of 5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is IXFCTRARKLFFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-3-5-7-9-19-15-21(23-25-19)17-11-13-18(14-12-17)22-16-20(26-24-22)10-8-6-4-2/h11-14,19-20H,3-10,15-16H2,1-2H3.
What are the key properties of 5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole?
5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 356.51 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 86091004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).