(4-ethoxycarbonylphenyl)boronic acid

C9H11BO4 — CID 2734350

IUPAC(4-ethoxycarbonylphenyl)boronic acid
SMILESCCOC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C9H11BO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6,12-13H,2H2,1H3
InChIKeyZLNFACCFYUFTLD-UHFFFAOYSA-N
MW193.99 g/mol
LogP-0.46
Rot. Bonds3

About (4-ethoxycarbonylphenyl)boronic acid

(4-ethoxycarbonylphenyl)boronic acid (PubChem CID 2734350) has the molecular formula C9H11BO4 and a molecular weight of 193.99 g/mol. Its IUPAC name is (4-ethoxycarbonylphenyl)boronic acid.

Molecular Properties

Compound Name(4-ethoxycarbonylphenyl)boronic acid
PubChem CID2734350
Molecular FormulaC9H11BO4
Molecular Weight193.99 g/mol
Exact Mass194.08
IUPAC Name(4-ethoxycarbonylphenyl)boronic acid
SMILESCCOC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C9H11BO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6,12-13H,2H2,1H3
InChIKeyZLNFACCFYUFTLD-UHFFFAOYSA-N
XLogP-0.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.99
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-ethoxycarbonylphenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylphenyl)boronic acid?
The IUPAC name of (4-ethoxycarbonylphenyl)boronic acid (CID 2734350) is (4-ethoxycarbonylphenyl)boronic acid.
What is the SMILES notation for (4-ethoxycarbonylphenyl)boronic acid?
The canonical SMILES for (4-ethoxycarbonylphenyl)boronic acid is CCOC(=O)c1ccc(B(O)O)cc1.
What is the InChIKey of (4-ethoxycarbonylphenyl)boronic acid?
The InChIKey is ZLNFACCFYUFTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6,12-13H,2H2,1H3.
What are the key properties of (4-ethoxycarbonylphenyl)boronic acid?
(4-ethoxycarbonylphenyl)boronic acid has a molecular weight of 193.99 g/mol, XLogP of -0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylphenyl)boronic acid is sourced from PubChem (CID 2734350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).