ethyl (E)-4-(2-pyridin-2-ylethoxy)but-2-enoate

C13H17NO3 — CID 80545663

IUPACethyl (E)-4-(2-pyridin-2-ylethoxy)but-2-enoate
SMILESCCOC(=O)/C=C/COCCc1ccccn1
InChIInChI=1S/C13H17NO3/c1-2-17-13(15)7-5-10-16-11-8-12-6-3-4-9-14-12/h3-7,9H,2,8,10-11H2,1H3/b7-5+
InChIKeyNZOPQUBOUCMZHO-FNORWQNLSA-N
MW235.28 g/mol
LogP1.76
Rot. Bonds7

About ethyl (E)-4-(2-pyridin-2-ylethoxy)but-2-enoate

ethyl (E)-4-(2-pyridin-2-ylethoxy)but-2-enoate (PubChem CID 80545663) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl (E)-4-(2-pyridin-2-ylethoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-pyridin-2-ylethoxy)but-2-enoate
PubChem CID80545663
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl (E)-4-(2-pyridin-2-ylethoxy)but-2-enoate
SMILESCCOC(=O)/C=C/COCCc1ccccn1
InChIInChI=1S/C13H17NO3/c1-2-17-13(15)7-5-10-16-11-8-12-6-3-4-9-14-12/h3-7,9H,2,8,10-11H2,1H3/b7-5+
InChIKeyNZOPQUBOUCMZHO-FNORWQNLSA-N
XLogP1.76
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-(3-pyridin-4-ylpropoxy)but-2-enoate
CID 80545687
2-(2-pyridin-2-ylethoxy)acetaldehyde
CID 54223442
methyl 2-methyl-4-(2-pyridin-2-ylethoxy)but-2-enoate
CID 77076347
2-[2-(ethoxymethoxy)ethyl]pyridine
CID 20729603
ethyl 3-(2-pyridin-2-ylethoxy)butanoate
CID 115001946
pyridin-2-ylmethyl (E)-hept-2-enoate
CID 11053158
2,2-dimethyl-3-(2-pyridin-2-ylethoxy)propanehydrazide
CID 79628320
ethyl (E)-4-pentoxybut-2-enoate
CID 80545756
ethyl 12-pyridin-2-yldodecanoate
CID 3298183
3-(2-pyridin-2-ylethoxy)propanal
CID 63039480
ethyl (E)-4-but-3-enoxybut-2-enoate
CID 80545662
2-(2-pyridin-2-ylethoxy)ethyl methanesulfonate
CID 164863445

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-pyridin-2-ylethoxy)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2-pyridin-2-ylethoxy)but-2-enoate (CID 80545663) is ethyl (E)-4-(2-pyridin-2-ylethoxy)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-pyridin-2-ylethoxy)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-pyridin-2-ylethoxy)but-2-enoate is CCOC(=O)/C=C/COCCc1ccccn1.
What is the InChIKey of ethyl (E)-4-(2-pyridin-2-ylethoxy)but-2-enoate?
The InChIKey is NZOPQUBOUCMZHO-FNORWQNLSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-17-13(15)7-5-10-16-11-8-12-6-3-4-9-14-12/h3-7,9H,2,8,10-11H2,1H3/b7-5+.
What are the key properties of ethyl (E)-4-(2-pyridin-2-ylethoxy)but-2-enoate?
ethyl (E)-4-(2-pyridin-2-ylethoxy)but-2-enoate has a molecular weight of 235.28 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-pyridin-2-ylethoxy)but-2-enoate is sourced from PubChem (CID 80545663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).