(Z)-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptadec-8-en-1-one

C25H36N2O2 — CID 44589367

IUPAC(Z)-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptadec-8-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCC(=O)c1nc(-c2ccccn2)co1
InChIInChI=1S/C25H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24(28)25-27-23(21-29-25)22-18-16-17-20-26-22/h9-10,16-18,20-21H,2-8,11-15,19H2,1H3/b10-9-
InChIKeyQIXCBQHWBQOOKZ-KTKRTIGZSA-N
MW396.58 g/mol
LogP7.57
Rot. Bonds16

About (Z)-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptadec-8-en-1-one

(Z)-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptadec-8-en-1-one (PubChem CID 44589367) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is (Z)-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptadec-8-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptadec-8-en-1-one
PubChem CID44589367
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name(Z)-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptadec-8-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCC(=O)c1nc(-c2ccccn2)co1
InChIInChI=1S/C25H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24(28)25-27-23(21-29-25)22-18-16-17-20-26-22/h9-10,16-18,20-21H,2-8,11-15,19H2,1H3/b10-9-
InChIKeyQIXCBQHWBQOOKZ-KTKRTIGZSA-N
XLogP7.57
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 57.57
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-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptadec-8-en-1-one?
The IUPAC name of (Z)-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptadec-8-en-1-one (CID 44589367) is (Z)-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptadec-8-en-1-one.
What is the SMILES notation for (Z)-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptadec-8-en-1-one?
The canonical SMILES for (Z)-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptadec-8-en-1-one is CCCCCCCC/C=C\CCCCCCC(=O)c1nc(-c2ccccn2)co1.
What is the InChIKey of (Z)-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptadec-8-en-1-one?
The InChIKey is QIXCBQHWBQOOKZ-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24(28)25-27-23(21-29-25)22-18-16-17-20-26-22/h9-10,16-18,20-21H,2-8,11-15,19H2,1H3/b10-9-.
What are the key properties of (Z)-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptadec-8-en-1-one?
(Z)-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptadec-8-en-1-one has a molecular weight of 396.58 g/mol, XLogP of 7.57, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptadec-8-en-1-one is sourced from PubChem (CID 44589367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).