ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate

C15H17NO4 — CID 102051602

IUPACethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccnc1/C=C/C(=O)OCC
InChIInChI=1S/C15H17NO4/c1-3-19-14(17)9-7-12-6-5-11-16-13(12)8-10-15(18)20-4-2/h5-11H,3-4H2,1-2H3/b9-7+,10-8+
InChIKeyKSUAMLCQZKOTOP-FIFLTTCUSA-N
MW275.30 g/mol
LogP2.23
Rot. Bonds6

About ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate

ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate (PubChem CID 102051602) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
PubChem CID102051602
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccnc1/C=C/C(=O)OCC
InChIInChI=1S/C15H17NO4/c1-3-19-14(17)9-7-12-6-5-11-16-13(12)8-10-15(18)20-4-2/h5-11H,3-4H2,1-2H3/b9-7+,10-8+
InChIKeyKSUAMLCQZKOTOP-FIFLTTCUSA-N
XLogP2.23
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.23
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

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(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
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CID 134890301
ethyl 3-[2-[phenyl(pyridin-2-yl)phosphoryl]phenyl]prop-2-enoate
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CID 76681112

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate (CID 102051602) is ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1cccnc1/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate?
The InChIKey is KSUAMLCQZKOTOP-FIFLTTCUSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-19-14(17)9-7-12-6-5-11-16-13(12)8-10-15(18)20-4-2/h5-11H,3-4H2,1-2H3/b9-7+,10-8+.
What are the key properties of ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate?
ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate has a molecular weight of 275.30 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 102051602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).