4-bromo-2-[(4-tert-butylphenyl)methoxy]benzaldehyde

C18H19BrO2 — CID 58008259

IUPAC4-bromo-2-[(4-tert-butylphenyl)methoxy]benzaldehyde
SMILESCC(C)(C)c1ccc(COc2cc(Br)ccc2C=O)cc1
InChIInChI=1S/C18H19BrO2/c1-18(2,3)15-7-4-13(5-8-15)12-21-17-10-16(19)9-6-14(17)11-20/h4-11H,12H2,1-3H3
InChIKeyLSZMONXKIHLLTK-UHFFFAOYSA-N
MW347.25 g/mol
LogP5.14
Rot. Bonds4

About 4-bromo-2-[(4-tert-butylphenyl)methoxy]benzaldehyde

4-bromo-2-[(4-tert-butylphenyl)methoxy]benzaldehyde (PubChem CID 58008259) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is 4-bromo-2-[(4-tert-butylphenyl)methoxy]benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-[(4-tert-butylphenyl)methoxy]benzaldehyde
PubChem CID58008259
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name4-bromo-2-[(4-tert-butylphenyl)methoxy]benzaldehyde
SMILESCC(C)(C)c1ccc(COc2cc(Br)ccc2C=O)cc1
InChIInChI=1S/C18H19BrO2/c1-18(2,3)15-7-4-13(5-8-15)12-21-17-10-16(19)9-6-14(17)11-20/h4-11H,12H2,1-3H3
InChIKeyLSZMONXKIHLLTK-UHFFFAOYSA-N
XLogP5.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.25
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-tert-butylphenyl)methoxy]benzaldehyde
CID 22359834
5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 63530168
[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methanamine
CID 28981703
4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene
CID 59820827
4-bromo-2-(fluoromethoxy)benzaldehyde
CID 87676781
3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile
CID 164566411
2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxybenzaldehyde
CID 21211263
5-bromo-2-[(3,4-dimethylphenyl)methoxy]benzaldehyde
CID 50888934
4-bromo-2-(2,2-difluoroethoxy)benzaldehyde
CID 82006187
2-[(4-tert-butylphenyl)methoxy]-3,5-dichlorobenzaldehyde
CID 129323176
(5-bromo-2-formylphenyl) hypochlorite
CID 22608477
4-bromo-1-tert-butyl-2-phenylmethoxybenzene
CID 90310776

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-tert-butylphenyl)methoxy]benzaldehyde?
The IUPAC name of 4-bromo-2-[(4-tert-butylphenyl)methoxy]benzaldehyde (CID 58008259) is 4-bromo-2-[(4-tert-butylphenyl)methoxy]benzaldehyde.
What is the SMILES notation for 4-bromo-2-[(4-tert-butylphenyl)methoxy]benzaldehyde?
The canonical SMILES for 4-bromo-2-[(4-tert-butylphenyl)methoxy]benzaldehyde is CC(C)(C)c1ccc(COc2cc(Br)ccc2C=O)cc1.
What is the InChIKey of 4-bromo-2-[(4-tert-butylphenyl)methoxy]benzaldehyde?
The InChIKey is LSZMONXKIHLLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO2/c1-18(2,3)15-7-4-13(5-8-15)12-21-17-10-16(19)9-6-14(17)11-20/h4-11H,12H2,1-3H3.
What are the key properties of 4-bromo-2-[(4-tert-butylphenyl)methoxy]benzaldehyde?
4-bromo-2-[(4-tert-butylphenyl)methoxy]benzaldehyde has a molecular weight of 347.25 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-tert-butylphenyl)methoxy]benzaldehyde is sourced from PubChem (CID 58008259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).