3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzaldehyde

C16H14BrFO3 — CID 1271617

IUPAC3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C16H14BrFO3/c1-2-20-15-8-11(9-19)7-13(17)16(15)21-10-12-5-3-4-6-14(12)18/h3-9H,2,10H2,1H3
InChIKeyOKQOQSCYVWZXJX-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.38
Rot. Bonds6

About 3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzaldehyde

3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzaldehyde (PubChem CID 1271617) has the molecular formula C16H14BrFO3 and a molecular weight of 353.19 g/mol. Its IUPAC name is 3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzaldehyde
PubChem CID1271617
Molecular FormulaC16H14BrFO3
Molecular Weight353.19 g/mol
Exact Mass352.01
IUPAC Name3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C16H14BrFO3/c1-2-20-15-8-11(9-19)7-13(17)16(15)21-10-12-5-3-4-6-14(12)18/h3-9H,2,10H2,1H3
InChIKeyOKQOQSCYVWZXJX-UHFFFAOYSA-N
XLogP4.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2-fluorophenyl)methoxy]benzaldehyde?
The IUPAC name of 3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzaldehyde (CID 1271617) is 3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzaldehyde.
What is the SMILES notation for 3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzaldehyde?
The canonical SMILES for 3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzaldehyde is CCOc1cc(C=O)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of 3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzaldehyde?
The InChIKey is OKQOQSCYVWZXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO3/c1-2-20-15-8-11(9-19)7-13(17)16(15)21-10-12-5-3-4-6-14(12)18/h3-9H,2,10H2,1H3.
What are the key properties of 3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzaldehyde?
3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzaldehyde has a molecular weight of 353.19 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzaldehyde is sourced from PubChem (CID 1271617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).