ethyl 3-oxo-2-[4-(pyridin-3-ylmethyl)phenoxy]butanoate

C18H19NO4 — CID 70479044

IUPACethyl 3-oxo-2-[4-(pyridin-3-ylmethyl)phenoxy]butanoate
SMILESCCOC(=O)C(Oc1ccc(Cc2cccnc2)cc1)C(C)=O
InChIInChI=1S/C18H19NO4/c1-3-22-18(21)17(13(2)20)23-16-8-6-14(7-9-16)11-15-5-4-10-19-12-15/h4-10,12,17H,3,11H2,1-2H3
InChIKeyXZKXGZWSJPVXDO-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.57
Rot. Bonds7

About ethyl 3-oxo-2-[4-(pyridin-3-ylmethyl)phenoxy]butanoate

ethyl 3-oxo-2-[4-(pyridin-3-ylmethyl)phenoxy]butanoate (PubChem CID 70479044) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is ethyl 3-oxo-2-[4-(pyridin-3-ylmethyl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-[4-(pyridin-3-ylmethyl)phenoxy]butanoate
PubChem CID70479044
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Nameethyl 3-oxo-2-[4-(pyridin-3-ylmethyl)phenoxy]butanoate
SMILESCCOC(=O)C(Oc1ccc(Cc2cccnc2)cc1)C(C)=O
InChIInChI=1S/C18H19NO4/c1-3-22-18(21)17(13(2)20)23-16-8-6-14(7-9-16)11-15-5-4-10-19-12-15/h4-10,12,17H,3,11H2,1-2H3
InChIKeyXZKXGZWSJPVXDO-UHFFFAOYSA-N
XLogP2.57
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate
CID 98081765
ethyl 2-fluoro-3-pyridin-3-ylpropanoate
CID 55265604
diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate
CID 67382967
ethyl 2-[(2-pyridin-3-ylacetyl)amino]propanoate
CID 62690912
3-[[4-(diethoxymethyl)phenyl]methyl]pyridine
CID 12882176
3-ethoxy-3-oxo-2-pyridin-4-yloxypropanoic acid
CID 54026335
ethyl 1-[2-[4-(pyridin-3-ylmethyl)phenoxy]ethyl]piperidine-4-carboxylate
CID 23553352
decyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
CID 70505759
ethyl 6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate
CID 13365786
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
ethyl 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79474835
3-[[4-(4-ethylphenyl)phenyl]methyl]pyridine
CID 143881786

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-[4-(pyridin-3-ylmethyl)phenoxy]butanoate?
The IUPAC name of ethyl 3-oxo-2-[4-(pyridin-3-ylmethyl)phenoxy]butanoate (CID 70479044) is ethyl 3-oxo-2-[4-(pyridin-3-ylmethyl)phenoxy]butanoate.
What is the SMILES notation for ethyl 3-oxo-2-[4-(pyridin-3-ylmethyl)phenoxy]butanoate?
The canonical SMILES for ethyl 3-oxo-2-[4-(pyridin-3-ylmethyl)phenoxy]butanoate is CCOC(=O)C(Oc1ccc(Cc2cccnc2)cc1)C(C)=O.
What is the InChIKey of ethyl 3-oxo-2-[4-(pyridin-3-ylmethyl)phenoxy]butanoate?
The InChIKey is XZKXGZWSJPVXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-3-22-18(21)17(13(2)20)23-16-8-6-14(7-9-16)11-15-5-4-10-19-12-15/h4-10,12,17H,3,11H2,1-2H3.
What are the key properties of ethyl 3-oxo-2-[4-(pyridin-3-ylmethyl)phenoxy]butanoate?
ethyl 3-oxo-2-[4-(pyridin-3-ylmethyl)phenoxy]butanoate has a molecular weight of 313.35 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-[4-(pyridin-3-ylmethyl)phenoxy]butanoate is sourced from PubChem (CID 70479044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).