ethyl 3-(2-oxo-1-propyl-4-pyridinyl)prop-2-enoate

C13H17NO3 — CID 123231987

IUPACethyl 3-(2-oxo-1-propyl-4-pyridinyl)prop-2-enoate
SMILESCCCn1ccc(C=CC(=O)OCC)cc1=O
InChIInChI=1S/C13H17NO3/c1-3-8-14-9-7-11(10-12(14)15)5-6-13(16)17-4-2/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyZVQHVPOEGOMJMV-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.83
Rot. Bonds5

About ethyl 3-(2-oxo-1-propyl-4-pyridinyl)prop-2-enoate

ethyl 3-(2-oxo-1-propyl-4-pyridinyl)prop-2-enoate (PubChem CID 123231987) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 3-(2-oxo-1-propyl-4-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-oxo-1-propyl-4-pyridinyl)prop-2-enoate
PubChem CID123231987
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 3-(2-oxo-1-propyl-4-pyridinyl)prop-2-enoate
SMILESCCCn1ccc(C=CC(=O)OCC)cc1=O
InChIInChI=1S/C13H17NO3/c1-3-8-14-9-7-11(10-12(14)15)5-6-13(16)17-4-2/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyZVQHVPOEGOMJMV-UHFFFAOYSA-N
XLogP1.83
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-oxo-1-propyl-4-pyridinyl)prop-2-enoate?
The IUPAC name of ethyl 3-(2-oxo-1-propyl-4-pyridinyl)prop-2-enoate (CID 123231987) is ethyl 3-(2-oxo-1-propyl-4-pyridinyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2-oxo-1-propyl-4-pyridinyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2-oxo-1-propyl-4-pyridinyl)prop-2-enoate is CCCn1ccc(C=CC(=O)OCC)cc1=O.
What is the InChIKey of ethyl 3-(2-oxo-1-propyl-4-pyridinyl)prop-2-enoate?
The InChIKey is ZVQHVPOEGOMJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-8-14-9-7-11(10-12(14)15)5-6-13(16)17-4-2/h5-7,9-10H,3-4,8H2,1-2H3.
What are the key properties of ethyl 3-(2-oxo-1-propyl-4-pyridinyl)prop-2-enoate?
ethyl 3-(2-oxo-1-propyl-4-pyridinyl)prop-2-enoate has a molecular weight of 235.28 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-oxo-1-propyl-4-pyridinyl)prop-2-enoate is sourced from PubChem (CID 123231987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).