3-(4-butoxyphenyl)-1-pyridin-2-ylpropan-1-one

C18H21NO2 — CID 82185267

IUPAC3-(4-butoxyphenyl)-1-pyridin-2-ylpropan-1-one
SMILESCCCCOc1ccc(CCC(=O)c2ccccn2)cc1
InChIInChI=1S/C18H21NO2/c1-2-3-14-21-16-10-7-15(8-11-16)9-12-18(20)17-6-4-5-13-19-17/h4-8,10-11,13H,2-3,9,12,14H2,1H3
InChIKeyVVWQTJHUTLEDQU-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.08
Rot. Bonds8

About 3-(4-butoxyphenyl)-1-pyridin-2-ylpropan-1-one

3-(4-butoxyphenyl)-1-pyridin-2-ylpropan-1-one (PubChem CID 82185267) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-1-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-1-pyridin-2-ylpropan-1-one
PubChem CID82185267
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-(4-butoxyphenyl)-1-pyridin-2-ylpropan-1-one
SMILESCCCCOc1ccc(CCC(=O)c2ccccn2)cc1
InChIInChI=1S/C18H21NO2/c1-2-3-14-21-16-10-7-15(8-11-16)9-12-18(20)17-6-4-5-13-19-17/h4-8,10-11,13H,2-3,9,12,14H2,1H3
InChIKeyVVWQTJHUTLEDQU-UHFFFAOYSA-N
XLogP4.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.08
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-pyridin-2-ylhexan-1-one
CID 556347
3-(3-ethoxyphenyl)-1-pyridin-2-ylpropan-1-one
CID 82185276
3-(4-pentoxyphenyl)-1-pyridin-3-ylpropan-1-one
CID 82185385
4-ethoxy-1-pyridin-2-ylbutan-1-one
CID 45074562
3-(3,4-dimethoxyphenyl)-1-pyridin-2-ylpropan-1-one
CID 82185238
3-(4-butylphenoxy)-1-phenylpropan-1-one
CID 116692186
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
N-(4-hexoxyphenyl)pyridine-2-carboxamide
CID 17353110
1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 94921510
4-[4-[2-[butyl(pyridin-2-yl)amino]ethoxy]phenyl]butanoic acid
CID 25109388
4-(methylamino)-1-pyridin-2-ylbutan-1-one
CID 83816768
4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one
CID 82184881

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-1-pyridin-2-ylpropan-1-one?
The IUPAC name of 3-(4-butoxyphenyl)-1-pyridin-2-ylpropan-1-one (CID 82185267) is 3-(4-butoxyphenyl)-1-pyridin-2-ylpropan-1-one.
What is the SMILES notation for 3-(4-butoxyphenyl)-1-pyridin-2-ylpropan-1-one?
The canonical SMILES for 3-(4-butoxyphenyl)-1-pyridin-2-ylpropan-1-one is CCCCOc1ccc(CCC(=O)c2ccccn2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-1-pyridin-2-ylpropan-1-one?
The InChIKey is VVWQTJHUTLEDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-2-3-14-21-16-10-7-15(8-11-16)9-12-18(20)17-6-4-5-13-19-17/h4-8,10-11,13H,2-3,9,12,14H2,1H3.
What are the key properties of 3-(4-butoxyphenyl)-1-pyridin-2-ylpropan-1-one?
3-(4-butoxyphenyl)-1-pyridin-2-ylpropan-1-one has a molecular weight of 283.37 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-1-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 82185267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).