(4-propoxyphenyl)boronic acid

C36H52B4O12 — CID 139051170

IUPAC(4-propoxyphenyl)boronic acid
SMILESCCCOc1ccc(B(O)O)cc1.CCCOc1ccc(B(O)O)cc1.CCCOc1ccc(B(O)O)cc1.CCCOc1ccc(B(O)O)cc1
InChIInChI=1S/4C9H13BO3/c4*1-2-7-13-9-5-3-8(4-6-9)10(11)12/h4*3-6,11-12H,2,7H2,1H3
InChIKeyUVXKBBISTOLNES-UHFFFAOYSA-N
MW720.05 g/mol
LogP0.62
Rot. Bonds16

About (4-propoxyphenyl)boronic acid

(4-propoxyphenyl)boronic acid (PubChem CID 139051170) has the molecular formula C36H52B4O12 and a molecular weight of 720.05 g/mol. Its IUPAC name is (4-propoxyphenyl)boronic acid.

Molecular Properties

Compound Name(4-propoxyphenyl)boronic acid
PubChem CID139051170
Molecular FormulaC36H52B4O12
Molecular Weight720.05 g/mol
Exact Mass720.38
IUPAC Name(4-propoxyphenyl)boronic acid
SMILESCCCOc1ccc(B(O)O)cc1.CCCOc1ccc(B(O)O)cc1.CCCOc1ccc(B(O)O)cc1.CCCOc1ccc(B(O)O)cc1
InChIInChI=1S/4C9H13BO3/c4*1-2-7-13-9-5-3-8(4-6-9)10(11)12/h4*3-6,11-12H,2,7H2,1H3
InChIKeyUVXKBBISTOLNES-UHFFFAOYSA-N
XLogP0.62
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.05
LogP ≤ 50.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl)boronic acid?
The IUPAC name of (4-propoxyphenyl)boronic acid (CID 139051170) is (4-propoxyphenyl)boronic acid.
What is the SMILES notation for (4-propoxyphenyl)boronic acid?
The canonical SMILES for (4-propoxyphenyl)boronic acid is CCCOc1ccc(B(O)O)cc1.CCCOc1ccc(B(O)O)cc1.CCCOc1ccc(B(O)O)cc1.CCCOc1ccc(B(O)O)cc1.
What is the InChIKey of (4-propoxyphenyl)boronic acid?
The InChIKey is UVXKBBISTOLNES-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H13BO3/c4*1-2-7-13-9-5-3-8(4-6-9)10(11)12/h4*3-6,11-12H,2,7H2,1H3.
What are the key properties of (4-propoxyphenyl)boronic acid?
(4-propoxyphenyl)boronic acid has a molecular weight of 720.05 g/mol, XLogP of 0.62, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl)boronic acid is sourced from PubChem (CID 139051170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).