1-phenylpropyl 2-pyridin-4-ylacetate

C16H17NO2 — CID 11780100

IUPAC1-phenylpropyl 2-pyridin-4-ylacetate
SMILESCCC(OC(=O)Cc1ccncc1)c1ccccc1
InChIInChI=1S/C16H17NO2/c1-2-15(14-6-4-3-5-7-14)19-16(18)12-13-8-10-17-11-9-13/h3-11,15H,2,12H2,1H3
InChIKeyULVGJJYLCYOFCL-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.32
Rot. Bonds5

About 1-phenylpropyl 2-pyridin-4-ylacetate

1-phenylpropyl 2-pyridin-4-ylacetate (PubChem CID 11780100) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-phenylpropyl 2-pyridin-4-ylacetate.

Molecular Properties

Compound Name1-phenylpropyl 2-pyridin-4-ylacetate
PubChem CID11780100
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name1-phenylpropyl 2-pyridin-4-ylacetate
SMILESCCC(OC(=O)Cc1ccncc1)c1ccccc1
InChIInChI=1S/C16H17NO2/c1-2-15(14-6-4-3-5-7-14)19-16(18)12-13-8-10-17-11-9-13/h3-11,15H,2,12H2,1H3
InChIKeyULVGJJYLCYOFCL-UHFFFAOYSA-N
XLogP3.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenylpropyl 2-phenylacetate
CID 59360641
1-phenylpropyl 2-hydroxyacetate
CID 174847309
bis(1-pyridin-4-ylpropyl) nonanedioate
CID 139624049
1-phenylpropyl 2-phenylethaneperoxoate
CID 174752064
[2-(diethylamino)-1-phenylethyl] 2-phenylacetate;hydrochloride
CID 23615535
1-phenylpropyl 2-phenylpropanoate
CID 174489936
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
(2S)-2-(2-phenylacetyl)oxybutanoic acid
CID 124585457
[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride
CID 134693458
(1R)-1-amino-1-phenyl-3-pyridin-4-ylpropan-2-one
CID 104891227
1-phenylbutan-2-yl 2-phenylacetate
CID 86053968
(2-phenylacetyl) 2-phenylacetate;pyridine
CID 88818246

Frequently Asked Questions

What is the IUPAC name of 1-phenylpropyl 2-pyridin-4-ylacetate?
The IUPAC name of 1-phenylpropyl 2-pyridin-4-ylacetate (CID 11780100) is 1-phenylpropyl 2-pyridin-4-ylacetate.
What is the SMILES notation for 1-phenylpropyl 2-pyridin-4-ylacetate?
The canonical SMILES for 1-phenylpropyl 2-pyridin-4-ylacetate is CCC(OC(=O)Cc1ccncc1)c1ccccc1.
What is the InChIKey of 1-phenylpropyl 2-pyridin-4-ylacetate?
The InChIKey is ULVGJJYLCYOFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-2-15(14-6-4-3-5-7-14)19-16(18)12-13-8-10-17-11-9-13/h3-11,15H,2,12H2,1H3.
What are the key properties of 1-phenylpropyl 2-pyridin-4-ylacetate?
1-phenylpropyl 2-pyridin-4-ylacetate has a molecular weight of 255.32 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropyl 2-pyridin-4-ylacetate is sourced from PubChem (CID 11780100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).