[4-[2-oxo-2-(7-phenylheptylamino)ethyl]phenyl]boronic acid

C21H28BNO3 — CID 127027527

IUPAC[4-[2-oxo-2-(7-phenylheptylamino)ethyl]phenyl]boronic acid
SMILESO=C(Cc1ccc(B(O)O)cc1)NCCCCCCCc1ccccc1
InChIInChI=1S/C21H28BNO3/c24-21(17-19-12-14-20(15-13-19)22(25)26)23-16-8-3-1-2-5-9-18-10-6-4-7-11-18/h4,6-7,10-15,25-26H,1-3,5,8-9,16-17H2,(H,23,24)
InChIKeyKCSNVRSPWWDSSE-UHFFFAOYSA-N
MW353.27 g/mol
LogP2.22
Rot. Bonds11

About [4-[2-oxo-2-(7-phenylheptylamino)ethyl]phenyl]boronic acid

[4-[2-oxo-2-(7-phenylheptylamino)ethyl]phenyl]boronic acid (PubChem CID 127027527) has the molecular formula C21H28BNO3 and a molecular weight of 353.27 g/mol. Its IUPAC name is [4-[2-oxo-2-(7-phenylheptylamino)ethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-oxo-2-(7-phenylheptylamino)ethyl]phenyl]boronic acid
PubChem CID127027527
Molecular FormulaC21H28BNO3
Molecular Weight353.27 g/mol
Exact Mass353.22
IUPAC Name[4-[2-oxo-2-(7-phenylheptylamino)ethyl]phenyl]boronic acid
SMILESO=C(Cc1ccc(B(O)O)cc1)NCCCCCCCc1ccccc1
InChIInChI=1S/C21H28BNO3/c24-21(17-19-12-14-20(15-13-19)22(25)26)23-16-8-3-1-2-5-9-18-10-6-4-7-11-18/h4,6-7,10-15,25-26H,1-3,5,8-9,16-17H2,(H,23,24)
InChIKeyKCSNVRSPWWDSSE-UHFFFAOYSA-N
XLogP2.22
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 52.22
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-[2-oxo-2-(7-phenylheptylamino)ethyl]phenyl]boronic acid?
The IUPAC name of [4-[2-oxo-2-(7-phenylheptylamino)ethyl]phenyl]boronic acid (CID 127027527) is [4-[2-oxo-2-(7-phenylheptylamino)ethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[2-oxo-2-(7-phenylheptylamino)ethyl]phenyl]boronic acid?
The canonical SMILES for [4-[2-oxo-2-(7-phenylheptylamino)ethyl]phenyl]boronic acid is O=C(Cc1ccc(B(O)O)cc1)NCCCCCCCc1ccccc1.
What is the InChIKey of [4-[2-oxo-2-(7-phenylheptylamino)ethyl]phenyl]boronic acid?
The InChIKey is KCSNVRSPWWDSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BNO3/c24-21(17-19-12-14-20(15-13-19)22(25)26)23-16-8-3-1-2-5-9-18-10-6-4-7-11-18/h4,6-7,10-15,25-26H,1-3,5,8-9,16-17H2,(H,23,24).
What are the key properties of [4-[2-oxo-2-(7-phenylheptylamino)ethyl]phenyl]boronic acid?
[4-[2-oxo-2-(7-phenylheptylamino)ethyl]phenyl]boronic acid has a molecular weight of 353.27 g/mol, XLogP of 2.22, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-oxo-2-(7-phenylheptylamino)ethyl]phenyl]boronic acid is sourced from PubChem (CID 127027527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).