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

C10H13BO3 — CID 89271667

IUPAC(4-ethoxy-3-formylphenyl)-methylborinic acid
SMILESCCOc1ccc(B(C)O)cc1C=O
InChIInChI=1S/C10H13BO3/c1-3-14-10-5-4-9(11(2)13)6-8(10)7-12/h4-7,13H,3H2,1-2H3
InChIKeyFLFNZBLVNFQOEB-UHFFFAOYSA-N
MW192.02 g/mol
LogP0.72
Rot. Bonds4

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

(4-ethoxy-3-formylphenyl)-methylborinic acid (PubChem CID 89271667) has the molecular formula C10H13BO3 and a molecular weight of 192.02 g/mol. Its IUPAC name is (4-ethoxy-3-formylphenyl)-methylborinic acid.

Molecular Properties

Compound Name(4-ethoxy-3-formylphenyl)-methylborinic acid
PubChem CID89271667
Molecular FormulaC10H13BO3
Molecular Weight192.02 g/mol
Exact Mass192.10
IUPAC Name(4-ethoxy-3-formylphenyl)-methylborinic acid
SMILESCCOc1ccc(B(C)O)cc1C=O
InChIInChI=1S/C10H13BO3/c1-3-14-10-5-4-9(11(2)13)6-8(10)7-12/h4-7,13H,3H2,1-2H3
InChIKeyFLFNZBLVNFQOEB-UHFFFAOYSA-N
XLogP0.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.02
LogP ≤ 50.72
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)-ethylborinic acid
CID 89271439
2-ethoxy-5-sulfanylbenzaldehyde
CID 155017600
4-ethoxy-3-formylbenzoic acid
CID 40655849
2-ethoxy-5-hydrazinylbenzaldehyde
CID 131214024
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
ethyl 3-(4-ethoxy-3-formylphenyl)-2,3-dihydroxypropanoate
CID 171866656
4-ethoxy-2,3-difluorobenzaldehyde
CID 14495625
4,5-diethoxy-2-hydroxybenzaldehyde
CID 22039093
2-ethoxy-5-thiophen-3-ylbenzaldehyde
CID 172650297

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-formylphenyl)-methylborinic acid?
The IUPAC name of (4-ethoxy-3-formylphenyl)-methylborinic acid (CID 89271667) is (4-ethoxy-3-formylphenyl)-methylborinic acid.
What is the SMILES notation for (4-ethoxy-3-formylphenyl)-methylborinic acid?
The canonical SMILES for (4-ethoxy-3-formylphenyl)-methylborinic acid is CCOc1ccc(B(C)O)cc1C=O.
What is the InChIKey of (4-ethoxy-3-formylphenyl)-methylborinic acid?
The InChIKey is FLFNZBLVNFQOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BO3/c1-3-14-10-5-4-9(11(2)13)6-8(10)7-12/h4-7,13H,3H2,1-2H3.
What are the key properties of (4-ethoxy-3-formylphenyl)-methylborinic acid?
(4-ethoxy-3-formylphenyl)-methylborinic acid has a molecular weight of 192.02 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-formylphenyl)-methylborinic acid is sourced from PubChem (CID 89271667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).