3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde

C13H16Br2O4 — CID 107738282

IUPAC3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde
SMILESCOCCOCCCOc1c(Br)cc(C=O)cc1Br
InChIInChI=1S/C13H16Br2O4/c1-17-5-6-18-3-2-4-19-13-11(14)7-10(9-16)8-12(13)15/h7-9H,2-6H2,1H3
InChIKeyJYUDUJCHOCVZBK-UHFFFAOYSA-N
MW396.08 g/mol
LogP3.46
Rot. Bonds9

About 3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde

3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde (PubChem CID 107738282) has the molecular formula C13H16Br2O4 and a molecular weight of 396.08 g/mol. Its IUPAC name is 3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde.

Molecular Properties

Compound Name3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde
PubChem CID107738282
Molecular FormulaC13H16Br2O4
Molecular Weight396.08 g/mol
Exact Mass393.94
IUPAC Name3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde
SMILESCOCCOCCCOc1c(Br)cc(C=O)cc1Br
InChIInChI=1S/C13H16Br2O4/c1-17-5-6-18-3-2-4-19-13-11(14)7-10(9-16)8-12(13)15/h7-9H,2-6H2,1H3
InChIKeyJYUDUJCHOCVZBK-UHFFFAOYSA-N
XLogP3.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 53.46
H-Bond Donors ≤ 50
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

3,5-dibromo-4-butoxybenzaldehyde
CID 103601560
3,5-difluoro-4-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103178174
3,5-dibromo-4-(3-bromopropoxy)benzaldehyde
CID 86075409
5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde
CID 103409942
3,5-dibromo-4-(3,3-dimethylbutoxy)benzaldehyde
CID 107738096
[3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine
CID 107741510
3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 107738170
3-bromo-5-fluoro-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103408888
1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103410432
3-bromo-4-(2-bromoethoxy)-5-methoxybenzaldehyde
CID 22999184
(E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid
CID 107739339
3-bromo-5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline
CID 103177316

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde?
The IUPAC name of 3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde (CID 107738282) is 3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde.
What is the SMILES notation for 3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde?
The canonical SMILES for 3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde is COCCOCCCOc1c(Br)cc(C=O)cc1Br.
What is the InChIKey of 3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde?
The InChIKey is JYUDUJCHOCVZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2O4/c1-17-5-6-18-3-2-4-19-13-11(14)7-10(9-16)8-12(13)15/h7-9H,2-6H2,1H3.
What are the key properties of 3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde?
3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde has a molecular weight of 396.08 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde is sourced from PubChem (CID 107738282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).