[4-(3-ethoxy-3-oxopropyl)phenoxy]boronic acid

C11H15BO5 — CID 67296509

IUPAC[4-(3-ethoxy-3-oxopropyl)phenoxy]boronic acid
SMILESCCOC(=O)CCc1ccc(OB(O)O)cc1
InChIInChI=1S/C11H15BO5/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)17-12(14)15/h3-4,6-7,14-15H,2,5,8H2,1H3
InChIKeyNPYXXHSFCGSCQO-UHFFFAOYSA-N
MW238.05 g/mol
LogP0.53
Rot. Bonds6

About [4-(3-ethoxy-3-oxopropyl)phenoxy]boronic acid

[4-(3-ethoxy-3-oxopropyl)phenoxy]boronic acid (PubChem CID 67296509) has the molecular formula C11H15BO5 and a molecular weight of 238.05 g/mol. Its IUPAC name is [4-(3-ethoxy-3-oxopropyl)phenoxy]boronic acid.

Molecular Properties

Compound Name[4-(3-ethoxy-3-oxopropyl)phenoxy]boronic acid
PubChem CID67296509
Molecular FormulaC11H15BO5
Molecular Weight238.05 g/mol
Exact Mass238.10
IUPAC Name[4-(3-ethoxy-3-oxopropyl)phenoxy]boronic acid
SMILESCCOC(=O)CCc1ccc(OB(O)O)cc1
InChIInChI=1S/C11H15BO5/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)17-12(14)15/h3-4,6-7,14-15H,2,5,8H2,1H3
InChIKeyNPYXXHSFCGSCQO-UHFFFAOYSA-N
XLogP0.53
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.05
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(3-ethoxy-3-oxopropyl)phenoxy]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

Related Compounds

ethyl 3-[4-(2-aminoethoxy)phenyl]propanoate;hydrochloride
CID 162639918
ethyl 3-[4-(methylaminomethyl)phenyl]propanoate
CID 164606778
ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate
CID 162639923
ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate
CID 156698914
ethyl 3-(4-ethylsulfonylphenyl)propanoate
CID 71283935
ethyl 3-(4-isocyanophenyl)propanoate
CID 88530611
(2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate
CID 61314877
ethyl 3-(4-naphthalen-2-yloxyphenyl)propanoate
CID 10829517
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 3-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 86193635
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
ethyl 4-(4-methylphenyl)butanoate
CID 10013221

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethoxy-3-oxopropyl)phenoxy]boronic acid?
The IUPAC name of [4-(3-ethoxy-3-oxopropyl)phenoxy]boronic acid (CID 67296509) is [4-(3-ethoxy-3-oxopropyl)phenoxy]boronic acid.
What is the SMILES notation for [4-(3-ethoxy-3-oxopropyl)phenoxy]boronic acid?
The canonical SMILES for [4-(3-ethoxy-3-oxopropyl)phenoxy]boronic acid is CCOC(=O)CCc1ccc(OB(O)O)cc1.
What is the InChIKey of [4-(3-ethoxy-3-oxopropyl)phenoxy]boronic acid?
The InChIKey is NPYXXHSFCGSCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BO5/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)17-12(14)15/h3-4,6-7,14-15H,2,5,8H2,1H3.
What are the key properties of [4-(3-ethoxy-3-oxopropyl)phenoxy]boronic acid?
[4-(3-ethoxy-3-oxopropyl)phenoxy]boronic acid has a molecular weight of 238.05 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethoxy-3-oxopropyl)phenoxy]boronic acid is sourced from PubChem (CID 67296509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).