3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde

C19H21BrO3 — CID 2219754

IUPAC3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde
SMILESCc1ccc(C(C)C)c(OCCOc2ccc(C=O)cc2Br)c1
InChIInChI=1S/C19H21BrO3/c1-13(2)16-6-4-14(3)10-19(16)23-9-8-22-18-7-5-15(12-21)11-17(18)20/h4-7,10-13H,8-9H2,1-3H3
InChIKeyMJIRPLYNXVENCS-UHFFFAOYSA-N
MW377.28 g/mol
LogP5.15
Rot. Bonds7

About 3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde

3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde (PubChem CID 2219754) has the molecular formula C19H21BrO3 and a molecular weight of 377.28 g/mol. Its IUPAC name is 3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde
PubChem CID2219754
Molecular FormulaC19H21BrO3
Molecular Weight377.28 g/mol
Exact Mass376.07
IUPAC Name3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde
SMILESCc1ccc(C(C)C)c(OCCOc2ccc(C=O)cc2Br)c1
InChIInChI=1S/C19H21BrO3/c1-13(2)16-6-4-14(3)10-19(16)23-9-8-22-18-7-5-15(12-21)11-17(18)20/h4-7,10-13H,8-9H2,1-3H3
InChIKeyMJIRPLYNXVENCS-UHFFFAOYSA-N
XLogP5.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.28
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20989155
3-bromo-4-(2-methoxyethoxy)benzaldehyde
CID 60698673
3-bromo-4-(4-methylpentoxy)benzaldehyde
CID 83156913
4-(5-methyl-2-propan-2-ylphenoxy)benzaldehyde
CID 22685102
3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22682627
3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde
CID 115870724
3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde
CID 22683798
3-[(2-bromo-4-methylphenoxy)methyl]-4-methoxybenzaldehyde
CID 60778594
3-bromo-4-propan-2-yloxybenzaldehyde
CID 3832843
3-bromo-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propoxybenzohydrazide
CID 17342893
3-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-enylpropan-1-amine
CID 4136006
4-(5-methyl-2-propan-2-ylphenoxy)butan-2-amine
CID 43118963

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde?
The IUPAC name of 3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde (CID 2219754) is 3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde.
What is the SMILES notation for 3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde?
The canonical SMILES for 3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde is Cc1ccc(C(C)C)c(OCCOc2ccc(C=O)cc2Br)c1.
What is the InChIKey of 3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde?
The InChIKey is MJIRPLYNXVENCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO3/c1-13(2)16-6-4-14(3)10-19(16)23-9-8-22-18-7-5-15(12-21)11-17(18)20/h4-7,10-13H,8-9H2,1-3H3.
What are the key properties of 3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde?
3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde has a molecular weight of 377.28 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde is sourced from PubChem (CID 2219754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).