3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde

C15H12Br2O3 — CID 63529192

IUPAC3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde
SMILESO=Cc1cccc(Br)c1OCCOc1ccc(Br)cc1
InChIInChI=1S/C15H12Br2O3/c16-12-4-6-13(7-5-12)19-8-9-20-15-11(10-18)2-1-3-14(15)17/h1-7,10H,8-9H2
InChIKeyMNCXYXPCTJQKLI-UHFFFAOYSA-N
MW400.07 g/mol
LogP4.48
Rot. Bonds6

About 3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde

3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde (PubChem CID 63529192) has the molecular formula C15H12Br2O3 and a molecular weight of 400.07 g/mol. Its IUPAC name is 3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde
PubChem CID63529192
Molecular FormulaC15H12Br2O3
Molecular Weight400.07 g/mol
Exact Mass397.92
IUPAC Name3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde
SMILESO=Cc1cccc(Br)c1OCCOc1ccc(Br)cc1
InChIInChI=1S/C15H12Br2O3/c16-12-4-6-13(7-5-12)19-8-9-20-15-11(10-18)2-1-3-14(15)17/h1-7,10H,8-9H2
InChIKeyMNCXYXPCTJQKLI-UHFFFAOYSA-N
XLogP4.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.07
LogP ≤ 54.48
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde?
The IUPAC name of 3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde (CID 63529192) is 3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde.
What is the SMILES notation for 3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde?
The canonical SMILES for 3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde is O=Cc1cccc(Br)c1OCCOc1ccc(Br)cc1.
What is the InChIKey of 3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde?
The InChIKey is MNCXYXPCTJQKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2O3/c16-12-4-6-13(7-5-12)19-8-9-20-15-11(10-18)2-1-3-14(15)17/h1-7,10H,8-9H2.
What are the key properties of 3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde?
3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde has a molecular weight of 400.07 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde is sourced from PubChem (CID 63529192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).