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

C19H21BrO4 — CID 22681475

IUPAC5-bromo-3-methoxy-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzaldehyde
SMILESCOc1cc(Br)cc(C=O)c1OCCOc1ccccc1C(C)C
InChIInChI=1S/C19H21BrO4/c1-13(2)16-6-4-5-7-17(16)23-8-9-24-19-14(12-21)10-15(20)11-18(19)22-3/h4-7,10-13H,8-9H2,1-3H3
InChIKeyIEDAOBRUHGDGEJ-UHFFFAOYSA-N
MW393.28 g/mol
LogP4.85
Rot. Bonds8

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

5-bromo-3-methoxy-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzaldehyde (PubChem CID 22681475) has the molecular formula C19H21BrO4 and a molecular weight of 393.28 g/mol. Its IUPAC name is 5-bromo-3-methoxy-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzaldehyde.

Molecular Properties

Compound Name5-bromo-3-methoxy-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzaldehyde
PubChem CID22681475
Molecular FormulaC19H21BrO4
Molecular Weight393.28 g/mol
Exact Mass392.06
IUPAC Name5-bromo-3-methoxy-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzaldehyde
SMILESCOc1cc(Br)cc(C=O)c1OCCOc1ccccc1C(C)C
InChIInChI=1S/C19H21BrO4/c1-13(2)16-6-4-5-7-17(16)23-8-9-24-19-14(12-21)10-15(20)11-18(19)22-3/h4-7,10-13H,8-9H2,1-3H3
InChIKeyIEDAOBRUHGDGEJ-UHFFFAOYSA-N
XLogP4.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 22683877
5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde
CID 20993049
5-bromo-2-ethoxy-3-methoxybenzaldehyde
CID 20994235
N-[[5-bromo-3-methoxy-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22687784
5-bromo-2,3-diethoxybenzaldehyde
CID 100582069
3,5-dimethoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 5123930
5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 22683649
5-chloro-3-methoxy-2-(2-phenoxyethoxy)benzaldehyde
CID 104665438
3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
CID 20985944
2-[(2-propan-2-ylphenoxy)methyl]benzaldehyde
CID 87257554
3,5-dibromo-2-[2-(4-methoxyphenoxy)ethoxy]benzaldehyde
CID 28913666
2-(4-bromo-2-formyl-6-methoxyphenoxy)-N-(2-chlorophenyl)acetamide
CID 28913362

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methoxy-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzaldehyde?
The IUPAC name of 5-bromo-3-methoxy-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzaldehyde (CID 22681475) is 5-bromo-3-methoxy-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzaldehyde.
What is the SMILES notation for 5-bromo-3-methoxy-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzaldehyde?
The canonical SMILES for 5-bromo-3-methoxy-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzaldehyde is COc1cc(Br)cc(C=O)c1OCCOc1ccccc1C(C)C.
What is the InChIKey of 5-bromo-3-methoxy-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzaldehyde?
The InChIKey is IEDAOBRUHGDGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO4/c1-13(2)16-6-4-5-7-17(16)23-8-9-24-19-14(12-21)10-15(20)11-18(19)22-3/h4-7,10-13H,8-9H2,1-3H3.
What are the key properties of 5-bromo-3-methoxy-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzaldehyde?
5-bromo-3-methoxy-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzaldehyde has a molecular weight of 393.28 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methoxy-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzaldehyde is sourced from PubChem (CID 22681475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).