[(E)-but-2-enyl] 2-(4-fluorophenyl)acetate

C12H13FO2 — CID 78830523

IUPAC[(E)-but-2-enyl] 2-(4-fluorophenyl)acetate
SMILESC/C=C/COC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H13FO2/c1-2-3-8-15-12(14)9-10-4-6-11(13)7-5-10/h2-7H,8-9H2,1H3/b3-2+
InChIKeyVQYMYJKVBXGGFR-NSCUHMNNSA-N
MW208.23 g/mol
LogP2.49
Rot. Bonds4

About [(E)-but-2-enyl] 2-(4-fluorophenyl)acetate

[(E)-but-2-enyl] 2-(4-fluorophenyl)acetate (PubChem CID 78830523) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is [(E)-but-2-enyl] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 2-(4-fluorophenyl)acetate
PubChem CID78830523
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Name[(E)-but-2-enyl] 2-(4-fluorophenyl)acetate
SMILESC/C=C/COC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H13FO2/c1-2-3-8-15-12(14)9-10-4-6-11(13)7-5-10/h2-7H,8-9H2,1H3/b3-2+
InChIKeyVQYMYJKVBXGGFR-NSCUHMNNSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate
CID 139775168
1-[(E)-but-2-enyl]-4-fluorobenzene
CID 13240703
prop-2-enyl 2-(4-hydroxyphenyl)acetate
CID 11275537
2-[2-(4-fluorophenyl)acetyl]oxyethanediazonium
CID 175414660
[(E)-3-chloroprop-2-enyl] 2-phenylacetate
CID 5353051
prop-2-enyl 2-(4-aminophenyl)acetate
CID 91683020
[(E)-3-cyclopropylprop-2-enyl] 2-(4-methoxyphenyl)acetate
CID 11265094
octa-2,4-dienyl 2-phenylacetate
CID 175317654
2-(2-fluorophenoxy)ethyl 2-(4-fluorophenyl)acetate
CID 78760245
prop-2-enyl 2-(4-propan-2-ylphenyl)acetate
CID 175438226
[4-(4-fluoroanilino)-4-oxobutyl] 2-(4-chlorophenyl)acetate
CID 118256647
prop-2-enyl 2-(4-iodophenyl)acetate
CID 175438229

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 2-(4-fluorophenyl)acetate?
The IUPAC name of [(E)-but-2-enyl] 2-(4-fluorophenyl)acetate (CID 78830523) is [(E)-but-2-enyl] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [(E)-but-2-enyl] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [(E)-but-2-enyl] 2-(4-fluorophenyl)acetate is C/C=C/COC(=O)Cc1ccc(F)cc1.
What is the InChIKey of [(E)-but-2-enyl] 2-(4-fluorophenyl)acetate?
The InChIKey is VQYMYJKVBXGGFR-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H13FO2/c1-2-3-8-15-12(14)9-10-4-6-11(13)7-5-10/h2-7H,8-9H2,1H3/b3-2+.
What are the key properties of [(E)-but-2-enyl] 2-(4-fluorophenyl)acetate?
[(E)-but-2-enyl] 2-(4-fluorophenyl)acetate has a molecular weight of 208.23 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 78830523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).