3-[(2-bromo-4,5-dimethoxyphenyl)methoxy]benzaldehyde

C16H15BrO4 — CID 9368529

IUPAC3-[(2-bromo-4,5-dimethoxyphenyl)methoxy]benzaldehyde
SMILESCOc1cc(Br)c(COc2cccc(C=O)c2)cc1OC
InChIInChI=1S/C16H15BrO4/c1-19-15-7-12(14(17)8-16(15)20-2)10-21-13-5-3-4-11(6-13)9-18/h3-9H,10H2,1-2H3
InChIKeyGUIRATVRGUEQSI-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.86
Rot. Bonds6

About 3-[(2-bromo-4,5-dimethoxyphenyl)methoxy]benzaldehyde

3-[(2-bromo-4,5-dimethoxyphenyl)methoxy]benzaldehyde (PubChem CID 9368529) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is 3-[(2-bromo-4,5-dimethoxyphenyl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-[(2-bromo-4,5-dimethoxyphenyl)methoxy]benzaldehyde
PubChem CID9368529
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Name3-[(2-bromo-4,5-dimethoxyphenyl)methoxy]benzaldehyde
SMILESCOc1cc(Br)c(COc2cccc(C=O)c2)cc1OC
InChIInChI=1S/C16H15BrO4/c1-19-15-7-12(14(17)8-16(15)20-2)10-21-13-5-3-4-11(6-13)9-18/h3-9H,10H2,1-2H3
InChIKeyGUIRATVRGUEQSI-UHFFFAOYSA-N
XLogP3.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,5-dimethoxyphenyl)methoxy]benzaldehyde?
The IUPAC name of 3-[(2-bromo-4,5-dimethoxyphenyl)methoxy]benzaldehyde (CID 9368529) is 3-[(2-bromo-4,5-dimethoxyphenyl)methoxy]benzaldehyde.
What is the SMILES notation for 3-[(2-bromo-4,5-dimethoxyphenyl)methoxy]benzaldehyde?
The canonical SMILES for 3-[(2-bromo-4,5-dimethoxyphenyl)methoxy]benzaldehyde is COc1cc(Br)c(COc2cccc(C=O)c2)cc1OC.
What is the InChIKey of 3-[(2-bromo-4,5-dimethoxyphenyl)methoxy]benzaldehyde?
The InChIKey is GUIRATVRGUEQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4/c1-19-15-7-12(14(17)8-16(15)20-2)10-21-13-5-3-4-11(6-13)9-18/h3-9H,10H2,1-2H3.
What are the key properties of 3-[(2-bromo-4,5-dimethoxyphenyl)methoxy]benzaldehyde?
3-[(2-bromo-4,5-dimethoxyphenyl)methoxy]benzaldehyde has a molecular weight of 351.20 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,5-dimethoxyphenyl)methoxy]benzaldehyde is sourced from PubChem (CID 9368529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).