5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde

C17H17BrO3 — CID 20993049

IUPAC5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde
SMILESCOc1cc(Br)cc(C=O)c1OCCCc1ccccc1
InChIInChI=1S/C17H17BrO3/c1-20-16-11-15(18)10-14(12-19)17(16)21-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-12H,5,8-9H2,1H3
InChIKeyGPCFJUXUWRHLMU-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.28
Rot. Bonds7

About 5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde

5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde (PubChem CID 20993049) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde.

Molecular Properties

Compound Name5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde
PubChem CID20993049
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde
SMILESCOc1cc(Br)cc(C=O)c1OCCCc1ccccc1
InChIInChI=1S/C17H17BrO3/c1-20-16-11-15(18)10-14(12-19)17(16)21-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-12H,5,8-9H2,1H3
InChIKeyGPCFJUXUWRHLMU-UHFFFAOYSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-3-methoxy-2-(3-phenylpropoxy)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

5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 22683877
5-bromo-3-methyl-2-(2-phenylethoxy)benzaldehyde
CID 112620614
5-bromo-3-methoxy-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzaldehyde
CID 22681475
3-[5-bromo-3-methoxy-2-(3-phenylpropoxy)phenyl]propanoic acid
CID 20989565
5-bromo-2-ethoxy-3-methoxybenzaldehyde
CID 20994235
5-bromo-3-methoxy-2-(2-phenylethoxy)benzoic acid
CID 20986772
3-ethoxy-2-(3-phenylpropoxy)benzaldehyde
CID 43366508
5-methyl-2-(3-phenylpropoxy)benzaldehyde
CID 54794870
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
5-chloro-2-(8-phenyloctoxy)benzene-1,3-dicarbaldehyde
CID 19930257
5-chloro-3-methoxy-2-(2-phenoxyethoxy)benzaldehyde
CID 104665438
5-bromo-1-methoxy-3-methyl-2-phenylmethoxybenzene
CID 67273337

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde?
The IUPAC name of 5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde (CID 20993049) is 5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde.
What is the SMILES notation for 5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde?
The canonical SMILES for 5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde is COc1cc(Br)cc(C=O)c1OCCCc1ccccc1.
What is the InChIKey of 5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde?
The InChIKey is GPCFJUXUWRHLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-20-16-11-15(18)10-14(12-19)17(16)21-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-12H,5,8-9H2,1H3.
What are the key properties of 5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde?
5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde has a molecular weight of 349.22 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde is sourced from PubChem (CID 20993049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).