[4-(5-phenylpentylcarbamoyl)phenyl]boronic acid

C18H22BNO3 — CID 127026548

IUPAC[4-(5-phenylpentylcarbamoyl)phenyl]boronic acid
SMILESO=C(NCCCCCc1ccccc1)c1ccc(B(O)O)cc1
InChIInChI=1S/C18H22BNO3/c21-18(16-10-12-17(13-11-16)19(22)23)20-14-6-2-5-9-15-7-3-1-4-8-15/h1,3-4,7-8,10-13,22-23H,2,5-6,9,14H2,(H,20,21)
InChIKeyFRJSPXQFNQHUTA-UHFFFAOYSA-N
MW311.19 g/mol
LogP1.51
Rot. Bonds8

About [4-(5-phenylpentylcarbamoyl)phenyl]boronic acid

[4-(5-phenylpentylcarbamoyl)phenyl]boronic acid (PubChem CID 127026548) has the molecular formula C18H22BNO3 and a molecular weight of 311.19 g/mol. Its IUPAC name is [4-(5-phenylpentylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(5-phenylpentylcarbamoyl)phenyl]boronic acid
PubChem CID127026548
Molecular FormulaC18H22BNO3
Molecular Weight311.19 g/mol
Exact Mass311.17
IUPAC Name[4-(5-phenylpentylcarbamoyl)phenyl]boronic acid
SMILESO=C(NCCCCCc1ccccc1)c1ccc(B(O)O)cc1
InChIInChI=1S/C18H22BNO3/c21-18(16-10-12-17(13-11-16)19(22)23)20-14-6-2-5-9-15-7-3-1-4-8-15/h1,3-4,7-8,10-13,22-23H,2,5-6,9,14H2,(H,20,21)
InChIKeyFRJSPXQFNQHUTA-UHFFFAOYSA-N
XLogP1.51
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 51.51
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-(5-phenylpentylcarbamoyl)phenyl]boronic acid?
The IUPAC name of [4-(5-phenylpentylcarbamoyl)phenyl]boronic acid (CID 127026548) is [4-(5-phenylpentylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for [4-(5-phenylpentylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for [4-(5-phenylpentylcarbamoyl)phenyl]boronic acid is O=C(NCCCCCc1ccccc1)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-(5-phenylpentylcarbamoyl)phenyl]boronic acid?
The InChIKey is FRJSPXQFNQHUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BNO3/c21-18(16-10-12-17(13-11-16)19(22)23)20-14-6-2-5-9-15-7-3-1-4-8-15/h1,3-4,7-8,10-13,22-23H,2,5-6,9,14H2,(H,20,21).
What are the key properties of [4-(5-phenylpentylcarbamoyl)phenyl]boronic acid?
[4-(5-phenylpentylcarbamoyl)phenyl]boronic acid has a molecular weight of 311.19 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-phenylpentylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 127026548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).