[4-bromo-2-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]phenyl] acetate

C16H14BrNO2 — CID 69157280

IUPAC[4-bromo-2-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Br)cc1/C=C/c1cccc(C)n1
InChIInChI=1S/C16H14BrNO2/c1-11-4-3-5-15(18-11)8-6-13-10-14(17)7-9-16(13)20-12(2)19/h3-10H,1-2H3/b8-6+
InChIKeyQXMPBMORWQTXIB-SOFGYWHQSA-N
MW332.20 g/mol
LogP4.25
Rot. Bonds3

About [4-bromo-2-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]phenyl] acetate

[4-bromo-2-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]phenyl] acetate (PubChem CID 69157280) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is [4-bromo-2-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-bromo-2-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]phenyl] acetate
PubChem CID69157280
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name[4-bromo-2-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Br)cc1/C=C/c1cccc(C)n1
InChIInChI=1S/C16H14BrNO2/c1-11-4-3-5-15(18-11)8-6-13-10-14(17)7-9-16(13)20-12(2)19/h3-10H,1-2H3/b8-6+
InChIKeyQXMPBMORWQTXIB-SOFGYWHQSA-N
XLogP4.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]phenyl] acetate?
The IUPAC name of [4-bromo-2-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]phenyl] acetate (CID 69157280) is [4-bromo-2-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]phenyl] acetate.
What is the SMILES notation for [4-bromo-2-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]phenyl] acetate?
The canonical SMILES for [4-bromo-2-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]phenyl] acetate is CC(=O)Oc1ccc(Br)cc1/C=C/c1cccc(C)n1.
What is the InChIKey of [4-bromo-2-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]phenyl] acetate?
The InChIKey is QXMPBMORWQTXIB-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-11-4-3-5-15(18-11)8-6-13-10-14(17)7-9-16(13)20-12(2)19/h3-10H,1-2H3/b8-6+.
What are the key properties of [4-bromo-2-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]phenyl] acetate?
[4-bromo-2-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]phenyl] acetate has a molecular weight of 332.20 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]phenyl] acetate is sourced from PubChem (CID 69157280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).