3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde

C13H17BrO5 — CID 63931761

IUPAC3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde
SMILESCCOCC(O)COc1c(Br)cc(C=O)cc1OC
InChIInChI=1S/C13H17BrO5/c1-3-18-7-10(16)8-19-13-11(14)4-9(6-15)5-12(13)17-2/h4-6,10,16H,3,7-8H2,1-2H3
InChIKeySTNZYKKIWQYLMM-UHFFFAOYSA-N
MW333.18 g/mol
LogP2.05
Rot. Bonds8

About 3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde

3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde (PubChem CID 63931761) has the molecular formula C13H17BrO5 and a molecular weight of 333.18 g/mol. Its IUPAC name is 3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde
PubChem CID63931761
Molecular FormulaC13H17BrO5
Molecular Weight333.18 g/mol
Exact Mass332.03
IUPAC Name3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde
SMILESCCOCC(O)COc1c(Br)cc(C=O)cc1OC
InChIInChI=1S/C13H17BrO5/c1-3-18-7-10(16)8-19-13-11(14)4-9(6-15)5-12(13)17-2/h4-6,10,16H,3,7-8H2,1-2H3
InChIKeySTNZYKKIWQYLMM-UHFFFAOYSA-N
XLogP2.05
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde 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-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde
CID 60886226
3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde
CID 63930082
3-bromo-4-(2-bromoethoxy)-5-methoxybenzaldehyde
CID 22999184
3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid
CID 107738731
2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid
CID 4763755
2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid
CID 64661147
2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-propylacetamide
CID 43622439
3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700117
1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol
CID 107263393
3,5-dibromo-4-(2-hydroxy-3,3-dimethylbutoxy)benzaldehyde
CID 114265273
3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde
CID 60887072
1-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63929607

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde?
The IUPAC name of 3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde (CID 63931761) is 3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde.
What is the SMILES notation for 3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde?
The canonical SMILES for 3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde is CCOCC(O)COc1c(Br)cc(C=O)cc1OC.
What is the InChIKey of 3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde?
The InChIKey is STNZYKKIWQYLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO5/c1-3-18-7-10(16)8-19-13-11(14)4-9(6-15)5-12(13)17-2/h4-6,10,16H,3,7-8H2,1-2H3.
What are the key properties of 3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde?
3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde has a molecular weight of 333.18 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde is sourced from PubChem (CID 63931761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).