[3-ethoxy-2-[(3-ethoxy-2-hydroxyphenyl)-hydroxyboranyl]oxyphenyl]boronic acid

C16H20B2O7 — CID 70186251

IUPAC[3-ethoxy-2-[(3-ethoxy-2-hydroxyphenyl)-hydroxyboranyl]oxyphenyl]boronic acid
SMILESCCOc1cccc(B(O)Oc2c(OCC)cccc2B(O)O)c1O
InChIInChI=1S/C16H20B2O7/c1-3-23-13-9-5-7-11(15(13)19)18(22)25-16-12(17(20)21)8-6-10-14(16)24-4-2/h5-10,19-22H,3-4H2,1-2H3
InChIKeyYXYOIQLOUHQKLL-UHFFFAOYSA-N
MW345.95 g/mol
LogP-0.36
Rot. Bonds8

About [3-ethoxy-2-[(3-ethoxy-2-hydroxyphenyl)-hydroxyboranyl]oxyphenyl]boronic acid

[3-ethoxy-2-[(3-ethoxy-2-hydroxyphenyl)-hydroxyboranyl]oxyphenyl]boronic acid (PubChem CID 70186251) has the molecular formula C16H20B2O7 and a molecular weight of 345.95 g/mol. Its IUPAC name is [3-ethoxy-2-[(3-ethoxy-2-hydroxyphenyl)-hydroxyboranyl]oxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-ethoxy-2-[(3-ethoxy-2-hydroxyphenyl)-hydroxyboranyl]oxyphenyl]boronic acid
PubChem CID70186251
Molecular FormulaC16H20B2O7
Molecular Weight345.95 g/mol
Exact Mass346.14
IUPAC Name[3-ethoxy-2-[(3-ethoxy-2-hydroxyphenyl)-hydroxyboranyl]oxyphenyl]boronic acid
SMILESCCOc1cccc(B(O)Oc2c(OCC)cccc2B(O)O)c1O
InChIInChI=1S/C16H20B2O7/c1-3-23-13-9-5-7-11(15(13)19)18(22)25-16-12(17(20)21)8-6-10-14(16)24-4-2/h5-10,19-22H,3-4H2,1-2H3
InChIKeyYXYOIQLOUHQKLL-UHFFFAOYSA-N
XLogP-0.36
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.95
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-ethoxy-2-[(3-ethoxy-2-hydroxyphenyl)-hydroxyboranyl]oxyphenyl]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

(2-ethoxyphenyl)boronic acid
CID 2734902
(2-amino-3-ethoxyphenyl)boronic acid
CID 68788606
2-ethoxy-6-methylphenol
CID 14911944
2-ethoxy-6-iodophenol
CID 171366674
3-ethoxy-2-hydroxybenzoic acid
CID 13026922
2,3-diethoxy-N,N-dimethylaniline
CID 150665262
2-ethoxy-6-[(1S)-1-hydroxyethyl]phenol
CID 130740621
2-ethoxy-6-[(1R)-1-hydroxyethyl]phenol
CID 130649136
3-ethoxy-2-propoxyphenol
CID 174814735
2-(3-ethoxy-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 67418019
(2,3-diethoxyphenyl) acetate
CID 19833387
N-[(2,3-diethoxyphenyl)methyl]ethanamine
CID 43278924

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-2-[(3-ethoxy-2-hydroxyphenyl)-hydroxyboranyl]oxyphenyl]boronic acid?
The IUPAC name of [3-ethoxy-2-[(3-ethoxy-2-hydroxyphenyl)-hydroxyboranyl]oxyphenyl]boronic acid (CID 70186251) is [3-ethoxy-2-[(3-ethoxy-2-hydroxyphenyl)-hydroxyboranyl]oxyphenyl]boronic acid.
What is the SMILES notation for [3-ethoxy-2-[(3-ethoxy-2-hydroxyphenyl)-hydroxyboranyl]oxyphenyl]boronic acid?
The canonical SMILES for [3-ethoxy-2-[(3-ethoxy-2-hydroxyphenyl)-hydroxyboranyl]oxyphenyl]boronic acid is CCOc1cccc(B(O)Oc2c(OCC)cccc2B(O)O)c1O.
What is the InChIKey of [3-ethoxy-2-[(3-ethoxy-2-hydroxyphenyl)-hydroxyboranyl]oxyphenyl]boronic acid?
The InChIKey is YXYOIQLOUHQKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20B2O7/c1-3-23-13-9-5-7-11(15(13)19)18(22)25-16-12(17(20)21)8-6-10-14(16)24-4-2/h5-10,19-22H,3-4H2,1-2H3.
What are the key properties of [3-ethoxy-2-[(3-ethoxy-2-hydroxyphenyl)-hydroxyboranyl]oxyphenyl]boronic acid?
[3-ethoxy-2-[(3-ethoxy-2-hydroxyphenyl)-hydroxyboranyl]oxyphenyl]boronic acid has a molecular weight of 345.95 g/mol, XLogP of -0.36, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-2-[(3-ethoxy-2-hydroxyphenyl)-hydroxyboranyl]oxyphenyl]boronic acid is sourced from PubChem (CID 70186251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).