3-bromo-5-ethoxy-4-phenylmethoxybenzaldehyde

C16H15BrO3 — CID 674617

IUPAC3-bromo-5-ethoxy-4-phenylmethoxybenzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C16H15BrO3/c1-2-19-15-9-13(10-18)8-14(17)16(15)20-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyRWFBRUQCEROCJA-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.24
Rot. Bonds6

About 3-bromo-5-ethoxy-4-phenylmethoxybenzaldehyde

3-bromo-5-ethoxy-4-phenylmethoxybenzaldehyde (PubChem CID 674617) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is 3-bromo-5-ethoxy-4-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-5-ethoxy-4-phenylmethoxybenzaldehyde
PubChem CID674617
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name3-bromo-5-ethoxy-4-phenylmethoxybenzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C16H15BrO3/c1-2-19-15-9-13(10-18)8-14(17)16(15)20-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyRWFBRUQCEROCJA-UHFFFAOYSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.24
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-phenylmethoxybenzaldehyde?
The IUPAC name of 3-bromo-5-ethoxy-4-phenylmethoxybenzaldehyde (CID 674617) is 3-bromo-5-ethoxy-4-phenylmethoxybenzaldehyde.
What is the SMILES notation for 3-bromo-5-ethoxy-4-phenylmethoxybenzaldehyde?
The canonical SMILES for 3-bromo-5-ethoxy-4-phenylmethoxybenzaldehyde is CCOc1cc(C=O)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 3-bromo-5-ethoxy-4-phenylmethoxybenzaldehyde?
The InChIKey is RWFBRUQCEROCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c1-2-19-15-9-13(10-18)8-14(17)16(15)20-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3.
What are the key properties of 3-bromo-5-ethoxy-4-phenylmethoxybenzaldehyde?
3-bromo-5-ethoxy-4-phenylmethoxybenzaldehyde has a molecular weight of 335.20 g/mol, XLogP of 4.24, 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-phenylmethoxybenzaldehyde is sourced from PubChem (CID 674617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).