3-bromo-2-(2-hydroxy-2-phenylethoxy)benzaldehyde

C15H13BrO3 — CID 61391435

IUPAC3-bromo-2-(2-hydroxy-2-phenylethoxy)benzaldehyde
SMILESO=Cc1cccc(Br)c1OCC(O)c1ccccc1
InChIInChI=1S/C15H13BrO3/c16-13-8-4-7-12(9-17)15(13)19-10-14(18)11-5-2-1-3-6-11/h1-9,14,18H,10H2
InChIKeyDMYIJIPWEVHNIR-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.37
Rot. Bonds5

About 3-bromo-2-(2-hydroxy-2-phenylethoxy)benzaldehyde

3-bromo-2-(2-hydroxy-2-phenylethoxy)benzaldehyde (PubChem CID 61391435) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is 3-bromo-2-(2-hydroxy-2-phenylethoxy)benzaldehyde.

Molecular Properties

Compound Name3-bromo-2-(2-hydroxy-2-phenylethoxy)benzaldehyde
PubChem CID61391435
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Name3-bromo-2-(2-hydroxy-2-phenylethoxy)benzaldehyde
SMILESO=Cc1cccc(Br)c1OCC(O)c1ccccc1
InChIInChI=1S/C15H13BrO3/c16-13-8-4-7-12(9-17)15(13)19-10-14(18)11-5-2-1-3-6-11/h1-9,14,18H,10H2
InChIKeyDMYIJIPWEVHNIR-UHFFFAOYSA-N
XLogP3.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-2-(2-hydroxy-2-phenylethoxy)benzaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

3-bromo-2-(2-bromoprop-2-enoxy)benzaldehyde
CID 61391450
3-bromo-2-(3-phenylprop-2-enoxy)benzaldehyde
CID 61391447
3-bromo-2-butoxybenzaldehyde
CID 61390829
3-bromo-2-[2-(2-hydroxyethoxy)ethoxy]benzaldehyde
CID 61391298
5-chloro-2-(2-hydroxy-2-phenylethoxy)benzaldehyde
CID 60884802
2-(2-bromo-6-formylphenoxy)-N-propan-2-ylacetamide
CID 61391421
3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde
CID 63529192
2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-1-phenylethanol
CID 60885645
3-bromo-2-[(3-bromophenyl)methoxy]benzaldehyde
CID 55225437
3-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 104563415
2-(2-bromo-6-formylphenoxy)-N-prop-2-enylacetamide
CID 61390786
3-bromo-4-(2-hydroxy-2-phenylethoxy)benzoic acid
CID 63050259

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2-hydroxy-2-phenylethoxy)benzaldehyde?
The IUPAC name of 3-bromo-2-(2-hydroxy-2-phenylethoxy)benzaldehyde (CID 61391435) is 3-bromo-2-(2-hydroxy-2-phenylethoxy)benzaldehyde.
What is the SMILES notation for 3-bromo-2-(2-hydroxy-2-phenylethoxy)benzaldehyde?
The canonical SMILES for 3-bromo-2-(2-hydroxy-2-phenylethoxy)benzaldehyde is O=Cc1cccc(Br)c1OCC(O)c1ccccc1.
What is the InChIKey of 3-bromo-2-(2-hydroxy-2-phenylethoxy)benzaldehyde?
The InChIKey is DMYIJIPWEVHNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3/c16-13-8-4-7-12(9-17)15(13)19-10-14(18)11-5-2-1-3-6-11/h1-9,14,18H,10H2.
What are the key properties of 3-bromo-2-(2-hydroxy-2-phenylethoxy)benzaldehyde?
3-bromo-2-(2-hydroxy-2-phenylethoxy)benzaldehyde has a molecular weight of 321.17 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2-hydroxy-2-phenylethoxy)benzaldehyde is sourced from PubChem (CID 61391435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).