4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromo-5-ethoxybenzaldehyde

C17H21BrO3 — CID 79562638

IUPAC4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromo-5-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCC1CC2CCC1C2
InChIInChI=1S/C17H21BrO3/c1-2-20-16-8-12(9-19)7-15(18)17(16)21-10-14-6-11-3-4-13(14)5-11/h7-9,11,13-14H,2-6,10H2,1H3
InChIKeyMDFLCYUDMONHGY-UHFFFAOYSA-N
MW353.26 g/mol
LogP4.48
Rot. Bonds6

About 4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromo-5-ethoxybenzaldehyde

4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromo-5-ethoxybenzaldehyde (PubChem CID 79562638) has the molecular formula C17H21BrO3 and a molecular weight of 353.26 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromo-5-ethoxybenzaldehyde.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromo-5-ethoxybenzaldehyde
PubChem CID79562638
Molecular FormulaC17H21BrO3
Molecular Weight353.26 g/mol
Exact Mass352.07
IUPAC Name4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromo-5-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCC1CC2CCC1C2
InChIInChI=1S/C17H21BrO3/c1-2-20-16-8-12(9-19)7-15(18)17(16)21-10-14-6-11-3-4-13(14)5-11/h7-9,11,13-14H,2-6,10H2,1H3
InChIKeyMDFLCYUDMONHGY-UHFFFAOYSA-N
XLogP4.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde
CID 106929617
3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43627010
3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700306
3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde
CID 107703888
3-bromo-5-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzaldehyde
CID 65160798
4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile
CID 43627019
3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde
CID 882013
3-bromo-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzaldehyde
CID 22685925
N-[[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-bromo-3-methylphenyl]methyl]ethanamine
CID 115961161
3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid
CID 79563441
3-bromo-5-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]benzaldehyde
CID 43627063
1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene
CID 65459224

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromo-5-ethoxybenzaldehyde?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromo-5-ethoxybenzaldehyde (CID 79562638) is 4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromo-5-ethoxybenzaldehyde.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromo-5-ethoxybenzaldehyde?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromo-5-ethoxybenzaldehyde is CCOc1cc(C=O)cc(Br)c1OCC1CC2CCC1C2.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromo-5-ethoxybenzaldehyde?
The InChIKey is MDFLCYUDMONHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO3/c1-2-20-16-8-12(9-19)7-15(18)17(16)21-10-14-6-11-3-4-13(14)5-11/h7-9,11,13-14H,2-6,10H2,1H3.
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromo-5-ethoxybenzaldehyde?
4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromo-5-ethoxybenzaldehyde has a molecular weight of 353.26 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 4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromo-5-ethoxybenzaldehyde is sourced from PubChem (CID 79562638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).