3-bromo-5-ethoxy-4-[[3-(oxan-2-yloxy)phenyl]methoxy]benzaldehyde

C21H23BrO5 — CID 87391912

IUPAC3-bromo-5-ethoxy-4-[[3-(oxan-2-yloxy)phenyl]methoxy]benzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCc1cccc(OC2CCCCO2)c1
InChIInChI=1S/C21H23BrO5/c1-2-24-19-12-16(13-23)11-18(22)21(19)26-14-15-6-5-7-17(10-15)27-20-8-3-4-9-25-20/h5-7,10-13,20H,2-4,8-9,14H2,1H3
InChIKeyOQBHAAMFBALDBK-UHFFFAOYSA-N
MW435.31 g/mol
LogP5.14
Rot. Bonds8

About 3-bromo-5-ethoxy-4-[[3-(oxan-2-yloxy)phenyl]methoxy]benzaldehyde

3-bromo-5-ethoxy-4-[[3-(oxan-2-yloxy)phenyl]methoxy]benzaldehyde (PubChem CID 87391912) has the molecular formula C21H23BrO5 and a molecular weight of 435.31 g/mol. Its IUPAC name is 3-bromo-5-ethoxy-4-[[3-(oxan-2-yloxy)phenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name3-bromo-5-ethoxy-4-[[3-(oxan-2-yloxy)phenyl]methoxy]benzaldehyde
PubChem CID87391912
Molecular FormulaC21H23BrO5
Molecular Weight435.31 g/mol
Exact Mass434.07
IUPAC Name3-bromo-5-ethoxy-4-[[3-(oxan-2-yloxy)phenyl]methoxy]benzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCc1cccc(OC2CCCCO2)c1
InChIInChI=1S/C21H23BrO5/c1-2-24-19-12-16(13-23)11-18(22)21(19)26-14-15-6-5-7-17(10-15)27-20-8-3-4-9-25-20/h5-7,10-13,20H,2-4,8-9,14H2,1H3
InChIKeyOQBHAAMFBALDBK-UHFFFAOYSA-N
XLogP5.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.31
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-bromo-5-ethoxy-4-[[3-(oxan-2-yloxy)phenyl]methoxy]benzaldehyde?
The IUPAC name of 3-bromo-5-ethoxy-4-[[3-(oxan-2-yloxy)phenyl]methoxy]benzaldehyde (CID 87391912) is 3-bromo-5-ethoxy-4-[[3-(oxan-2-yloxy)phenyl]methoxy]benzaldehyde.
What is the SMILES notation for 3-bromo-5-ethoxy-4-[[3-(oxan-2-yloxy)phenyl]methoxy]benzaldehyde?
The canonical SMILES for 3-bromo-5-ethoxy-4-[[3-(oxan-2-yloxy)phenyl]methoxy]benzaldehyde is CCOc1cc(C=O)cc(Br)c1OCc1cccc(OC2CCCCO2)c1.
What is the InChIKey of 3-bromo-5-ethoxy-4-[[3-(oxan-2-yloxy)phenyl]methoxy]benzaldehyde?
The InChIKey is OQBHAAMFBALDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrO5/c1-2-24-19-12-16(13-23)11-18(22)21(19)26-14-15-6-5-7-17(10-15)27-20-8-3-4-9-25-20/h5-7,10-13,20H,2-4,8-9,14H2,1H3.
What are the key properties of 3-bromo-5-ethoxy-4-[[3-(oxan-2-yloxy)phenyl]methoxy]benzaldehyde?
3-bromo-5-ethoxy-4-[[3-(oxan-2-yloxy)phenyl]methoxy]benzaldehyde has a molecular weight of 435.31 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethoxy-4-[[3-(oxan-2-yloxy)phenyl]methoxy]benzaldehyde is sourced from PubChem (CID 87391912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).