ethyl 3-(6-ethoxy-3-pyridinyl)benzoate

C16H17NO3 — CID 162643881

IUPACethyl 3-(6-ethoxy-3-pyridinyl)benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(OCC)nc2)c1
InChIInChI=1S/C16H17NO3/c1-3-19-15-9-8-14(11-17-15)12-6-5-7-13(10-12)16(18)20-4-2/h5-11H,3-4H2,1-2H3
InChIKeyLHIMTJOPAXJJTF-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.32
Rot. Bonds5

About ethyl 3-(6-ethoxy-3-pyridinyl)benzoate

ethyl 3-(6-ethoxy-3-pyridinyl)benzoate (PubChem CID 162643881) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 3-(6-ethoxy-3-pyridinyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(6-ethoxy-3-pyridinyl)benzoate
PubChem CID162643881
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nameethyl 3-(6-ethoxy-3-pyridinyl)benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(OCC)nc2)c1
InChIInChI=1S/C16H17NO3/c1-3-19-15-9-8-14(11-17-15)12-6-5-7-13(10-12)16(18)20-4-2/h5-11H,3-4H2,1-2H3
InChIKeyLHIMTJOPAXJJTF-UHFFFAOYSA-N
XLogP3.32
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-ethoxy-3-pyridinyl)benzoate?
The IUPAC name of ethyl 3-(6-ethoxy-3-pyridinyl)benzoate (CID 162643881) is ethyl 3-(6-ethoxy-3-pyridinyl)benzoate.
What is the SMILES notation for ethyl 3-(6-ethoxy-3-pyridinyl)benzoate?
The canonical SMILES for ethyl 3-(6-ethoxy-3-pyridinyl)benzoate is CCOC(=O)c1cccc(-c2ccc(OCC)nc2)c1.
What is the InChIKey of ethyl 3-(6-ethoxy-3-pyridinyl)benzoate?
The InChIKey is LHIMTJOPAXJJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-19-15-9-8-14(11-17-15)12-6-5-7-13(10-12)16(18)20-4-2/h5-11H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(6-ethoxy-3-pyridinyl)benzoate?
ethyl 3-(6-ethoxy-3-pyridinyl)benzoate has a molecular weight of 271.32 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-ethoxy-3-pyridinyl)benzoate is sourced from PubChem (CID 162643881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).