2-bromo-2-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]acetaldehyde

C18H19BrO2 — CID 87392232

IUPAC2-bromo-2-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]acetaldehyde
SMILESCCc1ccc(Oc2cc(C)c(C(Br)C=O)c(C)c2)cc1
InChIInChI=1S/C18H19BrO2/c1-4-14-5-7-15(8-6-14)21-16-9-12(2)18(13(3)10-16)17(19)11-20/h5-11,17H,4H2,1-3H3
InChIKeyCLEJRAMYPYTIIW-UHFFFAOYSA-N
MW347.25 g/mol
LogP5.29
Rot. Bonds5

About 2-bromo-2-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]acetaldehyde

2-bromo-2-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]acetaldehyde (PubChem CID 87392232) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is 2-bromo-2-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]acetaldehyde.

Molecular Properties

Compound Name2-bromo-2-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]acetaldehyde
PubChem CID87392232
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name2-bromo-2-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]acetaldehyde
SMILESCCc1ccc(Oc2cc(C)c(C(Br)C=O)c(C)c2)cc1
InChIInChI=1S/C18H19BrO2/c1-4-14-5-7-15(8-6-14)21-16-9-12(2)18(13(3)10-16)17(19)11-20/h5-11,17H,4H2,1-3H3
InChIKeyCLEJRAMYPYTIIW-UHFFFAOYSA-N
XLogP5.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.25
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethylphenoxy)-2-methylbenzaldehyde
CID 63534458
4-(4-ethylphenoxy)-2-methylaniline
CID 26190351
1-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]ethanone
CID 158467095
2-bromo-2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]acetaldehyde
CID 87391738
1-ethyl-4-(4-propan-2-ylphenoxy)benzene
CID 66612955
1-(4-ethylphenoxy)-3-fluoro-5-methylbenzene
CID 170963415
1,3-bis(4-ethylphenoxy)benzene
CID 145452264
2-chloro-4-(4-ethylphenoxy)benzaldehyde
CID 114064170
2-chloro-5-(4-ethylphenoxy)-3-methylpyridine
CID 82225211
1-ethyl-4-(3-methylphenoxy)benzene
CID 54200256
1-ethyl-4-(4-iodophenoxy)benzene
CID 118066756
4-(4-ethylphenoxy)-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81277675

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]acetaldehyde?
The IUPAC name of 2-bromo-2-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]acetaldehyde (CID 87392232) is 2-bromo-2-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]acetaldehyde.
What is the SMILES notation for 2-bromo-2-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]acetaldehyde?
The canonical SMILES for 2-bromo-2-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]acetaldehyde is CCc1ccc(Oc2cc(C)c(C(Br)C=O)c(C)c2)cc1.
What is the InChIKey of 2-bromo-2-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]acetaldehyde?
The InChIKey is CLEJRAMYPYTIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO2/c1-4-14-5-7-15(8-6-14)21-16-9-12(2)18(13(3)10-16)17(19)11-20/h5-11,17H,4H2,1-3H3.
What are the key properties of 2-bromo-2-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]acetaldehyde?
2-bromo-2-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]acetaldehyde has a molecular weight of 347.25 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]acetaldehyde is sourced from PubChem (CID 87392232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).