(E)-3-[3-(2-fluoroethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid

C11H12FNO3 — CID 80693658

IUPAC(E)-3-[3-(2-fluoroethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(OCCF)c(/C=C/C(=O)O)n1
InChIInChI=1S/C11H12FNO3/c1-8-2-4-10(16-7-6-12)9(13-8)3-5-11(14)15/h2-5H,6-7H2,1H3,(H,14,15)/b5-3+
InChIKeyKYUNVXWLVGWPMV-HWKANZROSA-N
MW225.22 g/mol
LogP1.84
Rot. Bonds5

About (E)-3-[3-(2-fluoroethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid

(E)-3-[3-(2-fluoroethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid (PubChem CID 80693658) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is (E)-3-[3-(2-fluoroethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-fluoroethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
PubChem CID80693658
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name(E)-3-[3-(2-fluoroethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(OCCF)c(/C=C/C(=O)O)n1
InChIInChI=1S/C11H12FNO3/c1-8-2-4-10(16-7-6-12)9(13-8)3-5-11(14)15/h2-5H,6-7H2,1H3,(H,14,15)/b5-3+
InChIKeyKYUNVXWLVGWPMV-HWKANZROSA-N
XLogP1.84
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid
CID 79169473
(E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid
CID 115514451
3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 79169712
3-[3-(2-ethylsulfonylethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 79169476
3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 79621088
3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid
CID 79169478
(E)-3-[6-methyl-3-[2-(1-methylimidazol-2-yl)ethoxy]-2-pyridinyl]prop-2-enoic acid
CID 114528483
3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid
CID 79169558
(E)-3-(3-cycloheptyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid
CID 82929379
3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 79169058
(E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid
CID 112614415
3-[[2-[2-(3-fluorophenyl)ethenyl]-6-methyl-3-pyridinyl]oxy]propan-1-ol
CID 54364282

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-fluoroethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-fluoroethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid (CID 80693658) is (E)-3-[3-(2-fluoroethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-fluoroethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-fluoroethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid is Cc1ccc(OCCF)c(/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-[3-(2-fluoroethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid?
The InChIKey is KYUNVXWLVGWPMV-HWKANZROSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-8-2-4-10(16-7-6-12)9(13-8)3-5-11(14)15/h2-5H,6-7H2,1H3,(H,14,15)/b5-3+.
What are the key properties of (E)-3-[3-(2-fluoroethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid?
(E)-3-[3-(2-fluoroethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid has a molecular weight of 225.22 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-fluoroethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80693658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).