7-(4-hexylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one

C27H34N2O2 — CID 16737012

IUPAC7-(4-hexylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESCCCCCCc1ccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)cc1
InChIInChI=1S/C27H34N2O2/c1-2-3-4-7-12-22-16-18-23(19-17-22)13-8-5-6-9-15-25(30)27-29-21-26(31-27)24-14-10-11-20-28-24/h10-11,14,16-21H,2-9,12-13,15H2,1H3
InChIKeyKNXFTSUMHKYJME-UHFFFAOYSA-N
MW418.58 g/mol
LogP7.24
Rot. Bonds14

About 7-(4-hexylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one

7-(4-hexylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one (PubChem CID 16737012) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 7-(4-hexylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one.

Molecular Properties

Compound Name7-(4-hexylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
PubChem CID16737012
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name7-(4-hexylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESCCCCCCc1ccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)cc1
InChIInChI=1S/C27H34N2O2/c1-2-3-4-7-12-22-16-18-23(19-17-22)13-8-5-6-9-15-25(30)27-29-21-26(31-27)24-14-10-11-20-28-24/h10-11,14,16-21H,2-9,12-13,15H2,1H3
InChIKeyKNXFTSUMHKYJME-UHFFFAOYSA-N
XLogP7.24
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 57.24
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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Frequently Asked Questions

What is the IUPAC name of 7-(4-hexylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The IUPAC name of 7-(4-hexylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one (CID 16737012) is 7-(4-hexylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one.
What is the SMILES notation for 7-(4-hexylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The canonical SMILES for 7-(4-hexylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one is CCCCCCc1ccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)cc1.
What is the InChIKey of 7-(4-hexylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The InChIKey is KNXFTSUMHKYJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-2-3-4-7-12-22-16-18-23(19-17-22)13-8-5-6-9-15-25(30)27-29-21-26(31-27)24-14-10-11-20-28-24/h10-11,14,16-21H,2-9,12-13,15H2,1H3.
What are the key properties of 7-(4-hexylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
7-(4-hexylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one has a molecular weight of 418.58 g/mol, XLogP of 7.24, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hexylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 16737012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).