(2-cyano-3-fluoro-5-prop-2-enoxyphenyl) acetate

C12H10FNO3 — CID 23294842

IUPAC(2-cyano-3-fluoro-5-prop-2-enoxyphenyl) acetate
SMILESC=CCOc1cc(F)c(C#N)c(OC(C)=O)c1
InChIInChI=1S/C12H10FNO3/c1-3-4-16-9-5-11(13)10(7-14)12(6-9)17-8(2)15/h3,5-6H,1,4H2,2H3
InChIKeyWURRWZZNGLEFGK-UHFFFAOYSA-N
MW235.21 g/mol
LogP2.19
Rot. Bonds4

About (2-cyano-3-fluoro-5-prop-2-enoxyphenyl) acetate

(2-cyano-3-fluoro-5-prop-2-enoxyphenyl) acetate (PubChem CID 23294842) has the molecular formula C12H10FNO3 and a molecular weight of 235.21 g/mol. Its IUPAC name is (2-cyano-3-fluoro-5-prop-2-enoxyphenyl) acetate.

Molecular Properties

Compound Name(2-cyano-3-fluoro-5-prop-2-enoxyphenyl) acetate
PubChem CID23294842
Molecular FormulaC12H10FNO3
Molecular Weight235.21 g/mol
Exact Mass235.06
IUPAC Name(2-cyano-3-fluoro-5-prop-2-enoxyphenyl) acetate
SMILESC=CCOc1cc(F)c(C#N)c(OC(C)=O)c1
InChIInChI=1S/C12H10FNO3/c1-3-4-16-9-5-11(13)10(7-14)12(6-9)17-8(2)15/h3,5-6H,1,4H2,2H3
InChIKeyWURRWZZNGLEFGK-UHFFFAOYSA-N
XLogP2.19
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-cyano-3-fluoro-5-prop-2-enoxyphenyl) acetate?
The IUPAC name of (2-cyano-3-fluoro-5-prop-2-enoxyphenyl) acetate (CID 23294842) is (2-cyano-3-fluoro-5-prop-2-enoxyphenyl) acetate.
What is the SMILES notation for (2-cyano-3-fluoro-5-prop-2-enoxyphenyl) acetate?
The canonical SMILES for (2-cyano-3-fluoro-5-prop-2-enoxyphenyl) acetate is C=CCOc1cc(F)c(C#N)c(OC(C)=O)c1.
What is the InChIKey of (2-cyano-3-fluoro-5-prop-2-enoxyphenyl) acetate?
The InChIKey is WURRWZZNGLEFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3/c1-3-4-16-9-5-11(13)10(7-14)12(6-9)17-8(2)15/h3,5-6H,1,4H2,2H3.
What are the key properties of (2-cyano-3-fluoro-5-prop-2-enoxyphenyl) acetate?
(2-cyano-3-fluoro-5-prop-2-enoxyphenyl) acetate has a molecular weight of 235.21 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-3-fluoro-5-prop-2-enoxyphenyl) acetate is sourced from PubChem (CID 23294842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).