ethyl (E)-4-(3-pyridin-4-ylpropoxy)but-2-enoate

C14H19NO3 — CID 80545687

IUPACethyl (E)-4-(3-pyridin-4-ylpropoxy)but-2-enoate
SMILESCCOC(=O)/C=C/COCCCc1ccncc1
InChIInChI=1S/C14H19NO3/c1-2-18-14(16)6-4-12-17-11-3-5-13-7-9-15-10-8-13/h4,6-10H,2-3,5,11-12H2,1H3/b6-4+
InChIKeyGOKVKPFJHWORDR-GQCTYLIASA-N
MW249.31 g/mol
LogP2.15
Rot. Bonds8

About ethyl (E)-4-(3-pyridin-4-ylpropoxy)but-2-enoate

ethyl (E)-4-(3-pyridin-4-ylpropoxy)but-2-enoate (PubChem CID 80545687) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl (E)-4-(3-pyridin-4-ylpropoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(3-pyridin-4-ylpropoxy)but-2-enoate
PubChem CID80545687
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl (E)-4-(3-pyridin-4-ylpropoxy)but-2-enoate
SMILESCCOC(=O)/C=C/COCCCc1ccncc1
InChIInChI=1S/C14H19NO3/c1-2-18-14(16)6-4-12-17-11-3-5-13-7-9-15-10-8-13/h4,6-10H,2-3,5,11-12H2,1H3/b6-4+
InChIKeyGOKVKPFJHWORDR-GQCTYLIASA-N
XLogP2.15
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.15
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-pentoxybut-2-enoate
CID 80545756
ethyl (E)-4-(2-pyridin-2-ylethoxy)but-2-enoate
CID 80545663
ethyl 4-oxo-5-(3-pyridin-4-ylpropoxy)pentanoate
CID 103484981
ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
CID 171060040
ethyl (E)-4-[3-[3-(phenylmethoxycarbonylamino)propoxy]propoxy]but-2-enoate
CID 167464478
ethyl (E)-9-phenylnon-2-enoate
CID 10753852
ethyl (E)-4-but-3-enoxybut-2-enoate
CID 80545662
3-pyridin-4-ylpropyl pentanoate
CID 78842155
methyl 3-(3-pyridin-4-ylpropoxy)propanoate
CID 29006354
3-pyridin-4-ylpropyl (E)-3-(3,5-dichlorophenyl)prop-2-enoate
CID 166189695
3-pyridin-4-ylpropyl 2-methylpentanoate
CID 78841674
3-pyridin-4-ylpropyl 4-ethoxybenzoate
CID 134050749

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(3-pyridin-4-ylpropoxy)but-2-enoate?
The IUPAC name of ethyl (E)-4-(3-pyridin-4-ylpropoxy)but-2-enoate (CID 80545687) is ethyl (E)-4-(3-pyridin-4-ylpropoxy)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(3-pyridin-4-ylpropoxy)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(3-pyridin-4-ylpropoxy)but-2-enoate is CCOC(=O)/C=C/COCCCc1ccncc1.
What is the InChIKey of ethyl (E)-4-(3-pyridin-4-ylpropoxy)but-2-enoate?
The InChIKey is GOKVKPFJHWORDR-GQCTYLIASA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-18-14(16)6-4-12-17-11-3-5-13-7-9-15-10-8-13/h4,6-10H,2-3,5,11-12H2,1H3/b6-4+.
What are the key properties of ethyl (E)-4-(3-pyridin-4-ylpropoxy)but-2-enoate?
ethyl (E)-4-(3-pyridin-4-ylpropoxy)but-2-enoate has a molecular weight of 249.31 g/mol, XLogP of 2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(3-pyridin-4-ylpropoxy)but-2-enoate is sourced from PubChem (CID 80545687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).