3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde

C15H21BrO4 — CID 107703888

IUPAC3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCCCCCCO
InChIInChI=1S/C15H21BrO4/c1-2-19-14-10-12(11-18)9-13(16)15(14)20-8-6-4-3-5-7-17/h9-11,17H,2-8H2,1H3
InChIKeyAIPNTGPHSFKNOT-UHFFFAOYSA-N
MW345.23 g/mol
LogP3.59
Rot. Bonds10

About 3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde

3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde (PubChem CID 107703888) has the molecular formula C15H21BrO4 and a molecular weight of 345.23 g/mol. Its IUPAC name is 3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde.

Molecular Properties

Compound Name3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde
PubChem CID107703888
Molecular FormulaC15H21BrO4
Molecular Weight345.23 g/mol
Exact Mass344.06
IUPAC Name3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCCCCCCO
InChIInChI=1S/C15H21BrO4/c1-2-19-14-10-12(11-18)9-13(16)15(14)20-8-6-4-3-5-7-17/h9-11,17H,2-8H2,1H3
InChIKeyAIPNTGPHSFKNOT-UHFFFAOYSA-N
XLogP3.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile
CID 43627019
3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43627010
3-bromo-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzaldehyde
CID 22685925
3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700306
3,5-dibromo-4-butoxybenzaldehyde
CID 103601560
3-bromo-5-ethoxy-4-(2-morpholin-4-ylethoxy)benzaldehyde
CID 22680018
3-bromo-5-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzaldehyde
CID 65160798
3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde
CID 882013
4-butoxy-3-ethoxy-5-iodobenzaldehyde
CID 19617695
3,4,5-trihexoxybenzaldehyde
CID 15316903
ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate
CID 42573561
(E)-3-(3-bromo-4-butoxy-5-ethoxyphenyl)prop-2-enoic acid
CID 19618069

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde?
The IUPAC name of 3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde (CID 107703888) is 3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde.
What is the SMILES notation for 3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde?
The canonical SMILES for 3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde is CCOc1cc(C=O)cc(Br)c1OCCCCCCO.
What is the InChIKey of 3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde?
The InChIKey is AIPNTGPHSFKNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO4/c1-2-19-14-10-12(11-18)9-13(16)15(14)20-8-6-4-3-5-7-17/h9-11,17H,2-8H2,1H3.
What are the key properties of 3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde?
3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde has a molecular weight of 345.23 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde is sourced from PubChem (CID 107703888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).