[4-(5-heptyl-2-pyridinyl)phenoxy]boronic acid

C18H24BNO3 — CID 54441980

IUPAC[4-(5-heptyl-2-pyridinyl)phenoxy]boronic acid
SMILESCCCCCCCc1ccc(-c2ccc(OB(O)O)cc2)nc1
InChIInChI=1S/C18H24BNO3/c1-2-3-4-5-6-7-15-8-13-18(20-14-15)16-9-11-17(12-10-16)23-19(21)22/h8-14,21-22H,2-7H2,1H3
InChIKeyWOTJRTGEOCIAIH-UHFFFAOYSA-N
MW313.21 g/mol
LogP3.61
Rot. Bonds9

About [4-(5-heptyl-2-pyridinyl)phenoxy]boronic acid

[4-(5-heptyl-2-pyridinyl)phenoxy]boronic acid (PubChem CID 54441980) has the molecular formula C18H24BNO3 and a molecular weight of 313.21 g/mol. Its IUPAC name is [4-(5-heptyl-2-pyridinyl)phenoxy]boronic acid.

Molecular Properties

Compound Name[4-(5-heptyl-2-pyridinyl)phenoxy]boronic acid
PubChem CID54441980
Molecular FormulaC18H24BNO3
Molecular Weight313.21 g/mol
Exact Mass313.18
IUPAC Name[4-(5-heptyl-2-pyridinyl)phenoxy]boronic acid
SMILESCCCCCCCc1ccc(-c2ccc(OB(O)O)cc2)nc1
InChIInChI=1S/C18H24BNO3/c1-2-3-4-5-6-7-15-8-13-18(20-14-15)16-9-11-17(12-10-16)23-19(21)22/h8-14,21-22H,2-7H2,1H3
InChIKeyWOTJRTGEOCIAIH-UHFFFAOYSA-N
XLogP3.61
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5-heptyl-2-pyridinyl)phenoxy]boronic acid?
The IUPAC name of [4-(5-heptyl-2-pyridinyl)phenoxy]boronic acid (CID 54441980) is [4-(5-heptyl-2-pyridinyl)phenoxy]boronic acid.
What is the SMILES notation for [4-(5-heptyl-2-pyridinyl)phenoxy]boronic acid?
The canonical SMILES for [4-(5-heptyl-2-pyridinyl)phenoxy]boronic acid is CCCCCCCc1ccc(-c2ccc(OB(O)O)cc2)nc1.
What is the InChIKey of [4-(5-heptyl-2-pyridinyl)phenoxy]boronic acid?
The InChIKey is WOTJRTGEOCIAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BNO3/c1-2-3-4-5-6-7-15-8-13-18(20-14-15)16-9-11-17(12-10-16)23-19(21)22/h8-14,21-22H,2-7H2,1H3.
What are the key properties of [4-(5-heptyl-2-pyridinyl)phenoxy]boronic acid?
[4-(5-heptyl-2-pyridinyl)phenoxy]boronic acid has a molecular weight of 313.21 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-heptyl-2-pyridinyl)phenoxy]boronic acid is sourced from PubChem (CID 54441980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).