(4-phenyl-3-propoxyphenyl)boronic acid

C15H17BO3 — CID 91576378

IUPAC(4-phenyl-3-propoxyphenyl)boronic acid
SMILESCCCOc1cc(B(O)O)ccc1-c1ccccc1
InChIInChI=1S/C15H17BO3/c1-2-10-19-15-11-13(16(17)18)8-9-14(15)12-6-4-3-5-7-12/h3-9,11,17-18H,2,10H2,1H3
InChIKeyVVSXEWVGBRGHAJ-UHFFFAOYSA-N
MW256.11 g/mol
LogP1.82
Rot. Bonds5

About (4-phenyl-3-propoxyphenyl)boronic acid

(4-phenyl-3-propoxyphenyl)boronic acid (PubChem CID 91576378) has the molecular formula C15H17BO3 and a molecular weight of 256.11 g/mol. Its IUPAC name is (4-phenyl-3-propoxyphenyl)boronic acid.

Molecular Properties

Compound Name(4-phenyl-3-propoxyphenyl)boronic acid
PubChem CID91576378
Molecular FormulaC15H17BO3
Molecular Weight256.11 g/mol
Exact Mass256.13
IUPAC Name(4-phenyl-3-propoxyphenyl)boronic acid
SMILESCCCOc1cc(B(O)O)ccc1-c1ccccc1
InChIInChI=1S/C15H17BO3/c1-2-10-19-15-11-13(16(17)18)8-9-14(15)12-6-4-3-5-7-12/h3-9,11,17-18H,2,10H2,1H3
InChIKeyVVSXEWVGBRGHAJ-UHFFFAOYSA-N
XLogP1.82
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.11
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonyl-3-propoxyphenyl)boronic acid
CID 130058692
(3-cyano-4-propoxyphenyl)boronic acid
CID 53439493
(2-propoxyphenyl)boronic acid
CID 4219796
2-(4-propoxyazulen-6-yl)acetic acid
CID 67554086
3-phenyl-4-propoxythiophene
CID 57117902
3-decoxy-4-phenylbenzoyl chloride
CID 139626660
2-(3-phenyl-4-propoxyphenyl)ethanamine
CID 170888303
2,4-diethoxy-1-phenylbenzene
CID 132889855
1-octadecoxy-2-phenylbenzene
CID 70983974
[3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid
CID 131397362
1-(3-phenyl-4-propoxyphenyl)butan-2-amine
CID 170890577
2-phenyl-6-propoxybenzamide
CID 57275841

Frequently Asked Questions

What is the IUPAC name of (4-phenyl-3-propoxyphenyl)boronic acid?
The IUPAC name of (4-phenyl-3-propoxyphenyl)boronic acid (CID 91576378) is (4-phenyl-3-propoxyphenyl)boronic acid.
What is the SMILES notation for (4-phenyl-3-propoxyphenyl)boronic acid?
The canonical SMILES for (4-phenyl-3-propoxyphenyl)boronic acid is CCCOc1cc(B(O)O)ccc1-c1ccccc1.
What is the InChIKey of (4-phenyl-3-propoxyphenyl)boronic acid?
The InChIKey is VVSXEWVGBRGHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BO3/c1-2-10-19-15-11-13(16(17)18)8-9-14(15)12-6-4-3-5-7-12/h3-9,11,17-18H,2,10H2,1H3.
What are the key properties of (4-phenyl-3-propoxyphenyl)boronic acid?
(4-phenyl-3-propoxyphenyl)boronic acid has a molecular weight of 256.11 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenyl-3-propoxyphenyl)boronic acid is sourced from PubChem (CID 91576378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).