[2-bromo-6-(1-phenylprop-2-enyl)phenyl] acetate

C17H15BrO2 — CID 10544467

IUPAC[2-bromo-6-(1-phenylprop-2-enyl)phenyl] acetate
SMILESC=CC(c1ccccc1)c1cccc(Br)c1OC(C)=O
InChIInChI=1S/C17H15BrO2/c1-3-14(13-8-5-4-6-9-13)15-10-7-11-16(18)17(15)20-12(2)19/h3-11,14H,1H2,2H3
InChIKeyQTZNAYSOXBPJEW-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.69
Rot. Bonds4

About [2-bromo-6-(1-phenylprop-2-enyl)phenyl] acetate

[2-bromo-6-(1-phenylprop-2-enyl)phenyl] acetate (PubChem CID 10544467) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is [2-bromo-6-(1-phenylprop-2-enyl)phenyl] acetate.

Molecular Properties

Compound Name[2-bromo-6-(1-phenylprop-2-enyl)phenyl] acetate
PubChem CID10544467
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name[2-bromo-6-(1-phenylprop-2-enyl)phenyl] acetate
SMILESC=CC(c1ccccc1)c1cccc(Br)c1OC(C)=O
InChIInChI=1S/C17H15BrO2/c1-3-14(13-8-5-4-6-9-13)15-10-7-11-16(18)17(15)20-12(2)19/h3-11,14H,1H2,2H3
InChIKeyQTZNAYSOXBPJEW-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-6-(1-phenylprop-2-enyl)phenyl] acetate?
The IUPAC name of [2-bromo-6-(1-phenylprop-2-enyl)phenyl] acetate (CID 10544467) is [2-bromo-6-(1-phenylprop-2-enyl)phenyl] acetate.
What is the SMILES notation for [2-bromo-6-(1-phenylprop-2-enyl)phenyl] acetate?
The canonical SMILES for [2-bromo-6-(1-phenylprop-2-enyl)phenyl] acetate is C=CC(c1ccccc1)c1cccc(Br)c1OC(C)=O.
What is the InChIKey of [2-bromo-6-(1-phenylprop-2-enyl)phenyl] acetate?
The InChIKey is QTZNAYSOXBPJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-3-14(13-8-5-4-6-9-13)15-10-7-11-16(18)17(15)20-12(2)19/h3-11,14H,1H2,2H3.
What are the key properties of [2-bromo-6-(1-phenylprop-2-enyl)phenyl] acetate?
[2-bromo-6-(1-phenylprop-2-enyl)phenyl] acetate has a molecular weight of 331.21 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-(1-phenylprop-2-enyl)phenyl] acetate is sourced from PubChem (CID 10544467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).