[4-[[(4-phenylbenzoyl)amino]methyl]phenyl]boronic acid

C20H18BNO3 — CID 127028760

IUPAC[4-[[(4-phenylbenzoyl)amino]methyl]phenyl]boronic acid
SMILESO=C(NCc1ccc(B(O)O)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H18BNO3/c23-20(22-14-15-6-12-19(13-7-15)21(24)25)18-10-8-17(9-11-18)16-4-2-1-3-5-16/h1-13,24-25H,14H2,(H,22,23)
InChIKeyGXQRNLYJSKHTDZ-UHFFFAOYSA-N
MW331.18 g/mol
LogP1.96
Rot. Bonds5

About [4-[[(4-phenylbenzoyl)amino]methyl]phenyl]boronic acid

[4-[[(4-phenylbenzoyl)amino]methyl]phenyl]boronic acid (PubChem CID 127028760) has the molecular formula C20H18BNO3 and a molecular weight of 331.18 g/mol. Its IUPAC name is [4-[[(4-phenylbenzoyl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[(4-phenylbenzoyl)amino]methyl]phenyl]boronic acid
PubChem CID127028760
Molecular FormulaC20H18BNO3
Molecular Weight331.18 g/mol
Exact Mass331.14
IUPAC Name[4-[[(4-phenylbenzoyl)amino]methyl]phenyl]boronic acid
SMILESO=C(NCc1ccc(B(O)O)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H18BNO3/c23-20(22-14-15-6-12-19(13-7-15)21(24)25)18-10-8-17(9-11-18)16-4-2-1-3-5-16/h1-13,24-25H,14H2,(H,22,23)
InChIKeyGXQRNLYJSKHTDZ-UHFFFAOYSA-N
XLogP1.96
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(4-phenylbenzoyl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[(4-phenylbenzoyl)amino]methyl]phenyl]boronic acid (CID 127028760) is [4-[[(4-phenylbenzoyl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[(4-phenylbenzoyl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[(4-phenylbenzoyl)amino]methyl]phenyl]boronic acid is O=C(NCc1ccc(B(O)O)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [4-[[(4-phenylbenzoyl)amino]methyl]phenyl]boronic acid?
The InChIKey is GXQRNLYJSKHTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BNO3/c23-20(22-14-15-6-12-19(13-7-15)21(24)25)18-10-8-17(9-11-18)16-4-2-1-3-5-16/h1-13,24-25H,14H2,(H,22,23).
What are the key properties of [4-[[(4-phenylbenzoyl)amino]methyl]phenyl]boronic acid?
[4-[[(4-phenylbenzoyl)amino]methyl]phenyl]boronic acid has a molecular weight of 331.18 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-phenylbenzoyl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 127028760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).