1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone

C16H17NO2 — CID 83119690

IUPAC1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone
SMILESCC(=O)c1ccc(OCCCc2ccccc2)cn1
InChIInChI=1S/C16H17NO2/c1-13(18)16-10-9-15(12-17-16)19-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3
InChIKeyTXPYTJYQORCXRC-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.30
Rot. Bonds6

About 1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone

1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone (PubChem CID 83119690) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone
PubChem CID83119690
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone
SMILESCC(=O)c1ccc(OCCCc2ccccc2)cn1
InChIInChI=1S/C16H17NO2/c1-13(18)16-10-9-15(12-17-16)19-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3
InChIKeyTXPYTJYQORCXRC-UHFFFAOYSA-N
XLogP3.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-hydroxy-2-pyridinyl)ethanone;1-(5-phenylmethoxy-2-pyridinyl)ethanone
CID 162221142
1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone
CID 142409466
1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone;ethane
CID 142409465
5-(3-phenoxypropoxy)pyridine-2-carboxylic acid
CID 79793898
5-(3-phenylpropoxy)pyridine-2-carbaldehyde
CID 79794594
1-[5-(2-thiophen-2-ylethoxy)-2-pyridinyl]ethanone
CID 83119183
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
5-(2-phenoxyethoxy)pyridine-2-carboxylic acid
CID 79794959
1-[5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-pyridinyl]ethanone
CID 112587862
1-(5-but-3-ynoxy-2-pyridinyl)ethanone
CID 106795026
5-(3-phenylpropoxy)pyridine-2-carbonitrile
CID 113320705
[5-(4-phenylbutoxy)-2-pyridinyl]methanol
CID 114333938

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone?
The IUPAC name of 1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone (CID 83119690) is 1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone is CC(=O)c1ccc(OCCCc2ccccc2)cn1.
What is the InChIKey of 1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone?
The InChIKey is TXPYTJYQORCXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-13(18)16-10-9-15(12-17-16)19-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3.
What are the key properties of 1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone?
1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone has a molecular weight of 255.32 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone is sourced from PubChem (CID 83119690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).