4-ethyl-2-(2-hydroxyphenyl)phenol;phenoxyboronic acid

C20H21BO5 — CID 57367536

IUPAC4-ethyl-2-(2-hydroxyphenyl)phenol;phenoxyboronic acid
SMILESCCc1ccc(O)c(-c2ccccc2O)c1.OB(O)Oc1ccccc1
InChIInChI=1S/C14H14O2.C6H7BO3/c1-2-10-7-8-14(16)12(9-10)11-5-3-4-6-13(11)15;8-7(9)10-6-4-2-1-3-5-6/h3-9,15-16H,2H2,1H3;1-5,8-9H
InChIKeyYQIWJYVCHMUCON-UHFFFAOYSA-N
MW352.20 g/mol
LogP3.36
Rot. Bonds4

About 4-ethyl-2-(2-hydroxyphenyl)phenol;phenoxyboronic acid

4-ethyl-2-(2-hydroxyphenyl)phenol;phenoxyboronic acid (PubChem CID 57367536) has the molecular formula C20H21BO5 and a molecular weight of 352.20 g/mol. Its IUPAC name is 4-ethyl-2-(2-hydroxyphenyl)phenol;phenoxyboronic acid.

Molecular Properties

Compound Name4-ethyl-2-(2-hydroxyphenyl)phenol;phenoxyboronic acid
PubChem CID57367536
Molecular FormulaC20H21BO5
Molecular Weight352.20 g/mol
Exact Mass352.15
IUPAC Name4-ethyl-2-(2-hydroxyphenyl)phenol;phenoxyboronic acid
SMILESCCc1ccc(O)c(-c2ccccc2O)c1.OB(O)Oc1ccccc1
InChIInChI=1S/C14H14O2.C6H7BO3/c1-2-10-7-8-14(16)12(9-10)11-5-3-4-6-13(11)15;8-7(9)10-6-4-2-1-3-5-6/h3-9,15-16H,2H2,1H3;1-5,8-9H
InChIKeyYQIWJYVCHMUCON-UHFFFAOYSA-N
XLogP3.36
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-ethyl-2-hydroxyphenyl)benzene-1,2-diol
CID 101303033
N,N-diethylethanamine;phenoxyboronic acid
CID 157075619
5-ethyl-3-(2-hydroxyphenyl)benzene-1,2-diol
CID 101302987
4-hexyl-2-(2-hydroxyphenyl)phenol
CID 139699928
4-ethyl-2-thiophen-3-ylphenol;palladium;tetrakis(triphenylphosphane)
CID 173194647
2,3-dimethylbutane-2,3-diol;[4-(2-hydroxyphenyl)phenoxy]boronic acid
CID 175510479
(5-ethyl-2-hydroxyphenyl)boronic acid
CID 18617035
4-ethyl-2-[2-[(E)-2-pyridin-2-ylethenyl]phenyl]phenol
CID 175530208
4-ethyl-2-[6-[6-(5-ethyl-2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;manganese(3+);trichloride
CID 158793736
acetic acid;4-ethyl-2-[6-[6-(5-ethyl-2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;manganese
CID 135673421
4-ethyl-2-(5-ethyl-2-hydroxyphenoxy)phenol
CID 18691745
1-ethyl-3-phenoxybenzene;2-methylphenol
CID 142875210

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-hydroxyphenyl)phenol;phenoxyboronic acid?
The IUPAC name of 4-ethyl-2-(2-hydroxyphenyl)phenol;phenoxyboronic acid (CID 57367536) is 4-ethyl-2-(2-hydroxyphenyl)phenol;phenoxyboronic acid.
What is the SMILES notation for 4-ethyl-2-(2-hydroxyphenyl)phenol;phenoxyboronic acid?
The canonical SMILES for 4-ethyl-2-(2-hydroxyphenyl)phenol;phenoxyboronic acid is CCc1ccc(O)c(-c2ccccc2O)c1.OB(O)Oc1ccccc1.
What is the InChIKey of 4-ethyl-2-(2-hydroxyphenyl)phenol;phenoxyboronic acid?
The InChIKey is YQIWJYVCHMUCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2.C6H7BO3/c1-2-10-7-8-14(16)12(9-10)11-5-3-4-6-13(11)15;8-7(9)10-6-4-2-1-3-5-6/h3-9,15-16H,2H2,1H3;1-5,8-9H.
What are the key properties of 4-ethyl-2-(2-hydroxyphenyl)phenol;phenoxyboronic acid?
4-ethyl-2-(2-hydroxyphenyl)phenol;phenoxyboronic acid has a molecular weight of 352.20 g/mol, XLogP of 3.36, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-hydroxyphenyl)phenol;phenoxyboronic acid is sourced from PubChem (CID 57367536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).