3-bromo-2-(3-phenylprop-2-enoxy)benzaldehyde

C16H13BrO2 — CID 61391447

IUPAC3-bromo-2-(3-phenylprop-2-enoxy)benzaldehyde
SMILESO=Cc1cccc(Br)c1OCC=Cc1ccccc1
InChIInChI=1S/C16H13BrO2/c17-15-10-4-9-14(12-18)16(15)19-11-5-8-13-6-2-1-3-7-13/h1-10,12H,11H2
InChIKeyULFXPHSJYBTGPQ-UHFFFAOYSA-N
MW317.18 g/mol
LogP4.35
Rot. Bonds5

About 3-bromo-2-(3-phenylprop-2-enoxy)benzaldehyde

3-bromo-2-(3-phenylprop-2-enoxy)benzaldehyde (PubChem CID 61391447) has the molecular formula C16H13BrO2 and a molecular weight of 317.18 g/mol. Its IUPAC name is 3-bromo-2-(3-phenylprop-2-enoxy)benzaldehyde.

Molecular Properties

Compound Name3-bromo-2-(3-phenylprop-2-enoxy)benzaldehyde
PubChem CID61391447
Molecular FormulaC16H13BrO2
Molecular Weight317.18 g/mol
Exact Mass316.01
IUPAC Name3-bromo-2-(3-phenylprop-2-enoxy)benzaldehyde
SMILESO=Cc1cccc(Br)c1OCC=Cc1ccccc1
InChIInChI=1S/C16H13BrO2/c17-15-10-4-9-14(12-18)16(15)19-11-5-8-13-6-2-1-3-7-13/h1-10,12H,11H2
InChIKeyULFXPHSJYBTGPQ-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-2-(3-phenylprop-2-enoxy)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(3-phenylprop-2-enoxy)benzaldehyde?
The IUPAC name of 3-bromo-2-(3-phenylprop-2-enoxy)benzaldehyde (CID 61391447) is 3-bromo-2-(3-phenylprop-2-enoxy)benzaldehyde.
What is the SMILES notation for 3-bromo-2-(3-phenylprop-2-enoxy)benzaldehyde?
The canonical SMILES for 3-bromo-2-(3-phenylprop-2-enoxy)benzaldehyde is O=Cc1cccc(Br)c1OCC=Cc1ccccc1.
What is the InChIKey of 3-bromo-2-(3-phenylprop-2-enoxy)benzaldehyde?
The InChIKey is ULFXPHSJYBTGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO2/c17-15-10-4-9-14(12-18)16(15)19-11-5-8-13-6-2-1-3-7-13/h1-10,12H,11H2.
What are the key properties of 3-bromo-2-(3-phenylprop-2-enoxy)benzaldehyde?
3-bromo-2-(3-phenylprop-2-enoxy)benzaldehyde has a molecular weight of 317.18 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3-phenylprop-2-enoxy)benzaldehyde is sourced from PubChem (CID 61391447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).