(Z)-1-(5-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one

C26H38N2O2 — CID 11246876

IUPAC(Z)-1-(5-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2cccnc2)o1
InChIInChI=1S/C26H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(29)26-28-22-25(30-26)23-18-17-20-27-21-23/h9-10,17-18,20-22H,2-8,11-16,19H2,1H3/b10-9-
InChIKeyKIRONMVPBIHGHV-KTKRTIGZSA-N
MW410.60 g/mol
LogP7.96
Rot. Bonds17

About (Z)-1-(5-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one

(Z)-1-(5-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one (PubChem CID 11246876) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is (Z)-1-(5-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one.

Molecular Properties

Compound Name(Z)-1-(5-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one
PubChem CID11246876
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Name(Z)-1-(5-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2cccnc2)o1
InChIInChI=1S/C26H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(29)26-28-22-25(30-26)23-18-17-20-27-21-23/h9-10,17-18,20-22H,2-8,11-16,19H2,1H3/b10-9-
InChIKeyKIRONMVPBIHGHV-KTKRTIGZSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(5-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one?
The IUPAC name of (Z)-1-(5-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one (CID 11246876) is (Z)-1-(5-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one.
What is the SMILES notation for (Z)-1-(5-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one?
The canonical SMILES for (Z)-1-(5-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one is CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2cccnc2)o1.
What is the InChIKey of (Z)-1-(5-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one?
The InChIKey is KIRONMVPBIHGHV-KTKRTIGZSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(29)26-28-22-25(30-26)23-18-17-20-27-21-23/h9-10,17-18,20-22H,2-8,11-16,19H2,1H3/b10-9-.
What are the key properties of (Z)-1-(5-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one?
(Z)-1-(5-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 (Z)-1-(5-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one is sourced from PubChem (CID 11246876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).