[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenoxy]boronic acid

C26H20BNO3 — CID 152633649

IUPAC[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenoxy]boronic acid
SMILESOB(O)Oc1ccc(C#Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H20BNO3/c29-27(30)31-26-19-15-22(16-20-26)12-11-21-13-17-25(18-14-21)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-10,13-20,29-30H
InChIKeyZEBGPKKFZVDWCG-UHFFFAOYSA-N
MW405.26 g/mol
LogP4.90
Rot. Bonds5

About [4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenoxy]boronic acid

[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenoxy]boronic acid (PubChem CID 152633649) has the molecular formula C26H20BNO3 and a molecular weight of 405.26 g/mol. Its IUPAC name is [4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenoxy]boronic acid
PubChem CID152633649
Molecular FormulaC26H20BNO3
Molecular Weight405.26 g/mol
Exact Mass405.15
IUPAC Name[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenoxy]boronic acid
SMILESOB(O)Oc1ccc(C#Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H20BNO3/c29-27(30)31-26-19-15-22(16-20-26)12-11-21-13-17-25(18-14-21)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-10,13-20,29-30H
InChIKeyZEBGPKKFZVDWCG-UHFFFAOYSA-N
XLogP4.90
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenoxy]boronic acid?
The IUPAC name of [4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenoxy]boronic acid (CID 152633649) is [4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenoxy]boronic acid.
What is the SMILES notation for [4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenoxy]boronic acid?
The canonical SMILES for [4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenoxy]boronic acid is OB(O)Oc1ccc(C#Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenoxy]boronic acid?
The InChIKey is ZEBGPKKFZVDWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BNO3/c29-27(30)31-26-19-15-22(16-20-26)12-11-21-13-17-25(18-14-21)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-10,13-20,29-30H.
What are the key properties of [4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenoxy]boronic acid?
[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenoxy]boronic acid has a molecular weight of 405.26 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenoxy]boronic acid is sourced from PubChem (CID 152633649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).