(4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde

C₄₀H₄₅BrO₁₀ — CID 158921526

About (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde

(4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde (PubChem CID 158921526) has the molecular formula C₄₀H₄₅BrO₁₀ and a molecular weight of 765.69 g/mol. Its IUPAC name is (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde.

Molecular Properties

• Compound Name: (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde
• PubChem CID: 158921526
• Molecular Formula: C₄₀H₄₅BrO₁₀
• Molecular Weight: 765.69 g/mol
• Exact Mass: 764.22
• IUPAC Name: (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde
• SMILES: CCOc1ccc(COC(=O)CCCBr)cc1.CCOc1ccc(COC(=O)CCCOc2ccc(C=O)cc2)cc1.O=Cc1ccc(O)cc1
• InChI: InChI=1S/C20H22O5.C13H17BrO3.C7H6O2/c1-2-23-18-11-7-17(8-12-18)15-25-20(22)4-3-13-24-19-9-5-16(14-21)6-10-19;1-2-16-12-7-5-11(6-8-12)10-17-13(15)4-3-9-14;8-5-6-1-3-7(9)4-2-6/h5-12,14H,2-4,13,15H2,1H3;5-8H,2-4,9-10H2,1H3;1-5,9H
• InChIKey: JHWXRWRGOBJFAA-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.69
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde?

The IUPAC name of (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde (CID 158921526) is (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde.

What is the SMILES notation for (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde?

The canonical SMILES for (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde is CCOc1ccc(COC(=O)CCCBr)cc1.CCOc1ccc(COC(=O)CCCOc2ccc(C=O)cc2)cc1.O=Cc1ccc(O)cc1.

What is the InChIKey of (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde?

The InChIKey is JHWXRWRGOBJFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5.C13H17BrO3.C7H6O2/c1-2-23-18-11-7-17(8-12-18)15-25-20(22)4-3-13-24-19-9-5-16(14-21)6-10-19;1-2-16-12-7-5-11(6-8-12)10-17-13(15)4-3-9-14;8-5-6-1-3-7(9)4-2-6/h5-12,14H,2-4,13,15H2,1H3;5-8H,2-4,9-10H2,1H3;1-5,9H.

What are the key properties of (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde?

(4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde has a molecular weight of 765.69 g/mol, XLogP of 8.31, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde is sourced from PubChem (CID 158921526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158921526 — identifiers, structure, computed properties (public domain)

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