1-(4-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one

C26H38N2O2 — CID 68547196

IUPAC1-(4-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)c1nc(-c2cccnc2)co1
InChIInChI=1S/C26H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(29)26-28-24(22-30-26)23-18-17-20-27-21-23/h9-10,17-18,20-22H,2-8,11-16,19H2,1H3
InChIKeyJIVKXULXTMWQMJ-UHFFFAOYSA-N
MW410.60 g/mol
LogP7.96
Rot. Bonds17

About 1-(4-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one

1-(4-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one (PubChem CID 68547196) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is 1-(4-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one.

Molecular Properties

Compound Name1-(4-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one
PubChem CID68547196
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Name1-(4-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)c1nc(-c2cccnc2)co1
InChIInChI=1S/C26H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(29)26-28-24(22-30-26)23-18-17-20-27-21-23/h9-10,17-18,20-22H,2-8,11-16,19H2,1H3
InChIKeyJIVKXULXTMWQMJ-UHFFFAOYSA-N
XLogP7.96
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pyridin-3-ylmethyl (Z)-nonadec-8-enoate
CID 91700351
pyridin-3-ylmethyl (Z)-nonadec-11-enoate
CID 91700109
(Z)-1-[5-(furan-2-yl)-1,3-oxazol-2-yl]heptadec-8-en-1-one
CID 44589369
1-pyridin-3-ylundecan-1-one
CID 19756112
pyridin-3-ylmethyl (Z)-tetradec-9-enoate
CID 91700112
(Z)-1-(2,6-dihydroxyphenyl)octadec-8-en-1-one
CID 10948772
2-methyl-4-pyridin-3-yl-1,3-oxazole
CID 19018561
(Z)-1-(2-hydroxyphenyl)octadec-9-en-1-one
CID 174651259
4-[(E)-oct-1-enyl]-3-pyridin-3-yl-1,2-oxazole
CID 67284490
[(E)-hexadec-9-enyl] pyridine-3-carboxylate
CID 91712082
1-(5-thiophen-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one
CID 85429246
(Z)-pentacos-16-en-2-one
CID 90307095

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one?
The IUPAC name of 1-(4-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one (CID 68547196) is 1-(4-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one.
What is the SMILES notation for 1-(4-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one?
The canonical SMILES for 1-(4-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one is CCCCCCCCC=CCCCCCCCC(=O)c1nc(-c2cccnc2)co1.
What is the InChIKey of 1-(4-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one?
The InChIKey is JIVKXULXTMWQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(29)26-28-24(22-30-26)23-18-17-20-27-21-23/h9-10,17-18,20-22H,2-8,11-16,19H2,1H3.
What are the key properties of 1-(4-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one?
1-(4-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one has a molecular weight of 410.60 g/mol, XLogP of 7.96, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one is sourced from PubChem (CID 68547196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).