[(E)-3-bromo-3-phenylprop-2-enyl] 4-fluorobenzoate

C16H12BrFO2 — CID 135038645

IUPAC[(E)-3-bromo-3-phenylprop-2-enyl] 4-fluorobenzoate
SMILESO=C(OC/C=C(/Br)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H12BrFO2/c17-15(12-4-2-1-3-5-12)10-11-20-16(19)13-6-8-14(18)9-7-13/h1-10H,11H2/b15-10+
InChIKeyGMWDYHXZROBOIX-XNTDXEJSSA-N
MW335.17 g/mol
LogP4.42
Rot. Bonds4

About [(E)-3-bromo-3-phenylprop-2-enyl] 4-fluorobenzoate

[(E)-3-bromo-3-phenylprop-2-enyl] 4-fluorobenzoate (PubChem CID 135038645) has the molecular formula C16H12BrFO2 and a molecular weight of 335.17 g/mol. Its IUPAC name is [(E)-3-bromo-3-phenylprop-2-enyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(E)-3-bromo-3-phenylprop-2-enyl] 4-fluorobenzoate
PubChem CID135038645
Molecular FormulaC16H12BrFO2
Molecular Weight335.17 g/mol
Exact Mass334.00
IUPAC Name[(E)-3-bromo-3-phenylprop-2-enyl] 4-fluorobenzoate
SMILESO=C(OC/C=C(/Br)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H12BrFO2/c17-15(12-4-2-1-3-5-12)10-11-20-16(19)13-6-8-14(18)9-7-13/h1-10H,11H2/b15-10+
InChIKeyGMWDYHXZROBOIX-XNTDXEJSSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-bromo-3-phenylprop-2-enyl] 4-fluorobenzoate?
The IUPAC name of [(E)-3-bromo-3-phenylprop-2-enyl] 4-fluorobenzoate (CID 135038645) is [(E)-3-bromo-3-phenylprop-2-enyl] 4-fluorobenzoate.
What is the SMILES notation for [(E)-3-bromo-3-phenylprop-2-enyl] 4-fluorobenzoate?
The canonical SMILES for [(E)-3-bromo-3-phenylprop-2-enyl] 4-fluorobenzoate is O=C(OC/C=C(/Br)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of [(E)-3-bromo-3-phenylprop-2-enyl] 4-fluorobenzoate?
The InChIKey is GMWDYHXZROBOIX-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H12BrFO2/c17-15(12-4-2-1-3-5-12)10-11-20-16(19)13-6-8-14(18)9-7-13/h1-10H,11H2/b15-10+.
What are the key properties of [(E)-3-bromo-3-phenylprop-2-enyl] 4-fluorobenzoate?
[(E)-3-bromo-3-phenylprop-2-enyl] 4-fluorobenzoate has a molecular weight of 335.17 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-bromo-3-phenylprop-2-enyl] 4-fluorobenzoate is sourced from PubChem (CID 135038645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).