11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one

C28H33NO2 — CID 147752746

IUPAC11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one
SMILESO=C(CCCCCCCCOc1ccccc1-c1ccccc1)CCc1cccnc1
InChIInChI=1S/C28H33NO2/c30-26(20-19-24-13-12-21-29-23-24)16-8-3-1-2-4-11-22-31-28-18-10-9-17-27(28)25-14-6-5-7-15-25/h5-7,9-10,12-15,17-18,21,23H,1-4,8,11,16,19-20,22H2
InChIKeyHCNGJNYKQRVCPG-UHFFFAOYSA-N
MW415.58 g/mol
LogP7.06
Rot. Bonds14

About 11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one

11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one (PubChem CID 147752746) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one.

Molecular Properties

Compound Name11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one
PubChem CID147752746
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one
SMILESO=C(CCCCCCCCOc1ccccc1-c1ccccc1)CCc1cccnc1
InChIInChI=1S/C28H33NO2/c30-26(20-19-24-13-12-21-29-23-24)16-8-3-1-2-4-11-22-31-28-18-10-9-17-27(28)25-14-6-5-7-15-25/h5-7,9-10,12-15,17-18,21,23H,1-4,8,11,16,19-20,22H2
InChIKeyHCNGJNYKQRVCPG-UHFFFAOYSA-N
XLogP7.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(2-phenylphenoxy)ethyl]phenyl]-5-pyridin-3-ylpentan-3-one
CID 161218942
N-(6-oxo-8-pyridin-3-yloctyl)-2-(2-phenylphenoxy)acetamide
CID 149030171
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571
1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 158616278
1-[4-[[2-(4-methylsulfonylphenyl)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147923950
3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine
CID 86305870
3-[2-(2-methoxyethoxy)phenyl]pyridine
CID 141192201
3-[3-[2-(2-phenylphenoxy)ethoxy]phenyl]propanoic acid
CID 22686429
3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid
CID 149033960
4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid
CID 86305814
1-(2-propoxyphenyl)-3-pyridin-3-ylpropan-1-one
CID 105128590
1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 157283827

Frequently Asked Questions

What is the IUPAC name of 11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one?
The IUPAC name of 11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one (CID 147752746) is 11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one.
What is the SMILES notation for 11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one?
The canonical SMILES for 11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one is O=C(CCCCCCCCOc1ccccc1-c1ccccc1)CCc1cccnc1.
What is the InChIKey of 11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one?
The InChIKey is HCNGJNYKQRVCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO2/c30-26(20-19-24-13-12-21-29-23-24)16-8-3-1-2-4-11-22-31-28-18-10-9-17-27(28)25-14-6-5-7-15-25/h5-7,9-10,12-15,17-18,21,23H,1-4,8,11,16,19-20,22H2.
What are the key properties of 11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one?
11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one has a molecular weight of 415.58 g/mol, XLogP of 7.06, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one is sourced from PubChem (CID 147752746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).