pyridin-2-ylmethyl (E)-2-[2-(oxan-2-yloxy)ethyl]but-2-enoate

C17H23NO4 — CID 11289718

IUPACpyridin-2-ylmethyl (E)-2-[2-(oxan-2-yloxy)ethyl]but-2-enoate
SMILESC/C=C(\CCOC1CCCCO1)C(=O)OCc1ccccn1
InChIInChI=1S/C17H23NO4/c1-2-14(9-12-21-16-8-4-6-11-20-16)17(19)22-13-15-7-3-5-10-18-15/h2-3,5,7,10,16H,4,6,8-9,11-13H2,1H3/b14-2+
InChIKeyFMZALDHVEMMPKL-JLZUIIAYSA-N
MW305.37 g/mol
LogP3.00
Rot. Bonds7

About pyridin-2-ylmethyl (E)-2-[2-(oxan-2-yloxy)ethyl]but-2-enoate

pyridin-2-ylmethyl (E)-2-[2-(oxan-2-yloxy)ethyl]but-2-enoate (PubChem CID 11289718) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is pyridin-2-ylmethyl (E)-2-[2-(oxan-2-yloxy)ethyl]but-2-enoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl (E)-2-[2-(oxan-2-yloxy)ethyl]but-2-enoate
PubChem CID11289718
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namepyridin-2-ylmethyl (E)-2-[2-(oxan-2-yloxy)ethyl]but-2-enoate
SMILESC/C=C(\CCOC1CCCCO1)C(=O)OCc1ccccn1
InChIInChI=1S/C17H23NO4/c1-2-14(9-12-21-16-8-4-6-11-20-16)17(19)22-13-15-7-3-5-10-18-15/h2-3,5,7,10,16H,4,6,8-9,11-13H2,1H3/b14-2+
InChIKeyFMZALDHVEMMPKL-JLZUIIAYSA-N
XLogP3.00
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(oxan-2-yloxy)-2-(pyridin-2-ylmethyl)propanedioic acid
CID 19075919
2-(oxan-2-yloxymethyl)pyrimidine
CID 154401140
7-(oxan-2-yloxy)-1-phenylheptan-3-one
CID 14472634
pyridin-2-ylmethyl (E)-2-propylhex-2-enoate
CID 102384711
pyridin-2-ylmethyl 3,3-dimethyl-2-methylidenebutanoate
CID 11458652
(2S)-2-[3-(2-methoxyphenoxy)propoxy]oxane
CID 100761288
2-[4-(oxan-2-yloxy)butoxy]benzoate
CID 22152020
phenyl 4-(oxan-2-yloxy)butanoate
CID 86032233
5-(pyridin-2-ylmethoxy)pentanoic acid
CID 83213720
14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
pyridin-2-ylmethyl 2-trimethylsilylpropanoate
CID 11962005
6-(oxan-2-yloxy)hexyl 4-hydroxybenzoate
CID 19959611

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl (E)-2-[2-(oxan-2-yloxy)ethyl]but-2-enoate?
The IUPAC name of pyridin-2-ylmethyl (E)-2-[2-(oxan-2-yloxy)ethyl]but-2-enoate (CID 11289718) is pyridin-2-ylmethyl (E)-2-[2-(oxan-2-yloxy)ethyl]but-2-enoate.
What is the SMILES notation for pyridin-2-ylmethyl (E)-2-[2-(oxan-2-yloxy)ethyl]but-2-enoate?
The canonical SMILES for pyridin-2-ylmethyl (E)-2-[2-(oxan-2-yloxy)ethyl]but-2-enoate is C/C=C(\CCOC1CCCCO1)C(=O)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl (E)-2-[2-(oxan-2-yloxy)ethyl]but-2-enoate?
The InChIKey is FMZALDHVEMMPKL-JLZUIIAYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-2-14(9-12-21-16-8-4-6-11-20-16)17(19)22-13-15-7-3-5-10-18-15/h2-3,5,7,10,16H,4,6,8-9,11-13H2,1H3/b14-2+.
What are the key properties of pyridin-2-ylmethyl (E)-2-[2-(oxan-2-yloxy)ethyl]but-2-enoate?
pyridin-2-ylmethyl (E)-2-[2-(oxan-2-yloxy)ethyl]but-2-enoate has a molecular weight of 305.37 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl (E)-2-[2-(oxan-2-yloxy)ethyl]but-2-enoate is sourced from PubChem (CID 11289718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).