(4-ethoxy-3-formylphenyl)-ethylborinic acid

C11H15BO3 — CID 89271439

IUPAC(4-ethoxy-3-formylphenyl)-ethylborinic acid
SMILESCCOc1ccc(B(O)CC)cc1C=O
InChIInChI=1S/C11H15BO3/c1-3-12(14)10-5-6-11(15-4-2)9(7-10)8-13/h5-8,14H,3-4H2,1-2H3
InChIKeyLOIGNRAODWBCHI-UHFFFAOYSA-N
MW206.05 g/mol
LogP1.11
Rot. Bonds5

About (4-ethoxy-3-formylphenyl)-ethylborinic acid

(4-ethoxy-3-formylphenyl)-ethylborinic acid (PubChem CID 89271439) has the molecular formula C11H15BO3 and a molecular weight of 206.05 g/mol. Its IUPAC name is (4-ethoxy-3-formylphenyl)-ethylborinic acid.

Molecular Properties

Compound Name(4-ethoxy-3-formylphenyl)-ethylborinic acid
PubChem CID89271439
Molecular FormulaC11H15BO3
Molecular Weight206.05 g/mol
Exact Mass206.11
IUPAC Name(4-ethoxy-3-formylphenyl)-ethylborinic acid
SMILESCCOc1ccc(B(O)CC)cc1C=O
InChIInChI=1S/C11H15BO3/c1-3-12(14)10-5-6-11(15-4-2)9(7-10)8-13/h5-8,14H,3-4H2,1-2H3
InChIKeyLOIGNRAODWBCHI-UHFFFAOYSA-N
XLogP1.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.05
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxy-3-formylphenyl)-methylborinic acid
CID 89271667
2-ethoxy-5-sulfanylbenzaldehyde
CID 155017600
4-ethoxy-3-formylbenzoic acid
CID 40655849
2-ethoxy-5-hydrazinylbenzaldehyde
CID 131214024
ethyl 3-(4-ethoxy-3-formylphenyl)-2,3-dihydroxypropanoate
CID 171866656
3-(4-ethoxy-3-formylphenyl)propanoic acid
CID 138986606
4-ethoxy-2,3-dihydroxybenzaldehyde
CID 44887021
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
3-ethoxynaphthalene-2-carbaldehyde
CID 131351894
4,5-diethoxy-2-hydroxybenzaldehyde
CID 22039093
4-ethoxy-2,3-difluorobenzaldehyde
CID 14495625
2-ethoxy-5-thiophen-3-ylbenzaldehyde
CID 172650297

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-formylphenyl)-ethylborinic acid?
The IUPAC name of (4-ethoxy-3-formylphenyl)-ethylborinic acid (CID 89271439) is (4-ethoxy-3-formylphenyl)-ethylborinic acid.
What is the SMILES notation for (4-ethoxy-3-formylphenyl)-ethylborinic acid?
The canonical SMILES for (4-ethoxy-3-formylphenyl)-ethylborinic acid is CCOc1ccc(B(O)CC)cc1C=O.
What is the InChIKey of (4-ethoxy-3-formylphenyl)-ethylborinic acid?
The InChIKey is LOIGNRAODWBCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BO3/c1-3-12(14)10-5-6-11(15-4-2)9(7-10)8-13/h5-8,14H,3-4H2,1-2H3.
What are the key properties of (4-ethoxy-3-formylphenyl)-ethylborinic acid?
(4-ethoxy-3-formylphenyl)-ethylborinic acid has a molecular weight of 206.05 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-formylphenyl)-ethylborinic acid is sourced from PubChem (CID 89271439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).