4-(octadec-9-enylsulfanylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole

C28H45NOS — CID 54531715

IUPAC4-(octadec-9-enylsulfanylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCC=CCCCCCCCCSCC1COC(c2ccccc2)=N1
InChIInChI=1S/C28H45NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-31-25-27-24-30-28(29-27)26-21-18-17-19-22-26/h9-10,17-19,21-22,27H,2-8,11-16,20,23-25H2,1H3
InChIKeyYXAFHZRICGLXMD-UHFFFAOYSA-N
MW443.74 g/mol
LogP8.60
Rot. Bonds19

About 4-(octadec-9-enylsulfanylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole

4-(octadec-9-enylsulfanylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 54531715) has the molecular formula C28H45NOS and a molecular weight of 443.74 g/mol. Its IUPAC name is 4-(octadec-9-enylsulfanylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-(octadec-9-enylsulfanylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID54531715
Molecular FormulaC28H45NOS
Molecular Weight443.74 g/mol
Exact Mass443.32
IUPAC Name4-(octadec-9-enylsulfanylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCC=CCCCCCCCCSCC1COC(c2ccccc2)=N1
InChIInChI=1S/C28H45NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-31-25-27-24-30-28(29-27)26-21-18-17-19-22-26/h9-10,17-19,21-22,27H,2-8,11-16,20,23-25H2,1H3
InChIKeyYXAFHZRICGLXMD-UHFFFAOYSA-N
XLogP8.60
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.74
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(octadec-9-enylsulfanylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-(octadec-9-enylsulfanylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole (CID 54531715) is 4-(octadec-9-enylsulfanylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-(octadec-9-enylsulfanylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-(octadec-9-enylsulfanylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole is CCCCCCCCC=CCCCCCCCCSCC1COC(c2ccccc2)=N1.
What is the InChIKey of 4-(octadec-9-enylsulfanylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is YXAFHZRICGLXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-31-25-27-24-30-28(29-27)26-21-18-17-19-22-26/h9-10,17-19,21-22,27H,2-8,11-16,20,23-25H2,1H3.
What are the key properties of 4-(octadec-9-enylsulfanylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
4-(octadec-9-enylsulfanylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 443.74 g/mol, XLogP of 8.60, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(octadec-9-enylsulfanylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 54531715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).