ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate

C10H9ClFNO2 — CID 125487609

IUPACethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cncc(F)c1Cl
InChIInChI=1S/C10H9ClFNO2/c1-2-15-9(14)4-3-7-5-13-6-8(12)10(7)11/h3-6H,2H2,1H3/b4-3+
InChIKeyZASIFDHGNHZVGB-ONEGZZNKSA-N
MW229.64 g/mol
LogP2.45
Rot. Bonds3

About ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate

ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate (PubChem CID 125487609) has the molecular formula C10H9ClFNO2 and a molecular weight of 229.64 g/mol. Its IUPAC name is ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate
PubChem CID125487609
Molecular FormulaC10H9ClFNO2
Molecular Weight229.64 g/mol
Exact Mass229.03
IUPAC Nameethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cncc(F)c1Cl
InChIInChI=1S/C10H9ClFNO2/c1-2-15-9(14)4-3-7-5-13-6-8(12)10(7)11/h3-6H,2H2,1H3/b4-3+
InChIKeyZASIFDHGNHZVGB-ONEGZZNKSA-N
XLogP2.45
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.64
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoic acid
CID 126568411
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
methyl 3-chloro-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-4-carboxylate
CID 167986436
ethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate
CID 37030098
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate
CID 72747217
ethyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 169480007
ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate
CID 68764811
ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate
CID 76832046
ethyl (E)-3-(4-methylisoquinolin-5-yl)prop-2-enoate
CID 82579895
ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
CID 11608661
ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 59760132

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate (CID 125487609) is ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate is CCOC(=O)/C=C/c1cncc(F)c1Cl.
What is the InChIKey of ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate?
The InChIKey is ZASIFDHGNHZVGB-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H9ClFNO2/c1-2-15-9(14)4-3-7-5-13-6-8(12)10(7)11/h3-6H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate?
ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate has a molecular weight of 229.64 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 125487609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).