[4-(4-phenylbutylcarbamoyl)phenyl]boronic acid

C17H20BNO3 — CID 127026858

IUPAC[4-(4-phenylbutylcarbamoyl)phenyl]boronic acid
SMILESO=C(NCCCCc1ccccc1)c1ccc(B(O)O)cc1
InChIInChI=1S/C17H20BNO3/c20-17(15-9-11-16(12-10-15)18(21)22)19-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12,21-22H,4-5,8,13H2,(H,19,20)
InChIKeyNOGZPPQOFGHNLA-UHFFFAOYSA-N
MW297.16 g/mol
LogP1.12
Rot. Bonds7

About [4-(4-phenylbutylcarbamoyl)phenyl]boronic acid

[4-(4-phenylbutylcarbamoyl)phenyl]boronic acid (PubChem CID 127026858) has the molecular formula C17H20BNO3 and a molecular weight of 297.16 g/mol. Its IUPAC name is [4-(4-phenylbutylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(4-phenylbutylcarbamoyl)phenyl]boronic acid
PubChem CID127026858
Molecular FormulaC17H20BNO3
Molecular Weight297.16 g/mol
Exact Mass297.15
IUPAC Name[4-(4-phenylbutylcarbamoyl)phenyl]boronic acid
SMILESO=C(NCCCCc1ccccc1)c1ccc(B(O)O)cc1
InChIInChI=1S/C17H20BNO3/c20-17(15-9-11-16(12-10-15)18(21)22)19-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12,21-22H,4-5,8,13H2,(H,19,20)
InChIKeyNOGZPPQOFGHNLA-UHFFFAOYSA-N
XLogP1.12
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(4-phenylbutylcarbamoyl)phenyl]boronic acid?
The IUPAC name of [4-(4-phenylbutylcarbamoyl)phenyl]boronic acid (CID 127026858) is [4-(4-phenylbutylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for [4-(4-phenylbutylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for [4-(4-phenylbutylcarbamoyl)phenyl]boronic acid is O=C(NCCCCc1ccccc1)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-(4-phenylbutylcarbamoyl)phenyl]boronic acid?
The InChIKey is NOGZPPQOFGHNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO3/c20-17(15-9-11-16(12-10-15)18(21)22)19-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12,21-22H,4-5,8,13H2,(H,19,20).
What are the key properties of [4-(4-phenylbutylcarbamoyl)phenyl]boronic acid?
[4-(4-phenylbutylcarbamoyl)phenyl]boronic acid has a molecular weight of 297.16 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-phenylbutylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 127026858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).