(3-oxo-1-phenyl-3-phenylmethoxypropyl)boronic acid

C16H17BO4 — CID 53255334

IUPAC(3-oxo-1-phenyl-3-phenylmethoxypropyl)boronic acid
SMILESO=C(CC(B(O)O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C16H17BO4/c18-16(21-12-13-7-3-1-4-8-13)11-15(17(19)20)14-9-5-2-6-10-14/h1-10,15,19-20H,11-12H2
InChIKeyQFCRYDRIMYROJU-UHFFFAOYSA-N
MW284.12 g/mol
LogP1.92
Rot. Bonds6

About (3-oxo-1-phenyl-3-phenylmethoxypropyl)boronic acid

(3-oxo-1-phenyl-3-phenylmethoxypropyl)boronic acid (PubChem CID 53255334) has the molecular formula C16H17BO4 and a molecular weight of 284.12 g/mol. Its IUPAC name is (3-oxo-1-phenyl-3-phenylmethoxypropyl)boronic acid.

Molecular Properties

Compound Name(3-oxo-1-phenyl-3-phenylmethoxypropyl)boronic acid
PubChem CID53255334
Molecular FormulaC16H17BO4
Molecular Weight284.12 g/mol
Exact Mass284.12
IUPAC Name(3-oxo-1-phenyl-3-phenylmethoxypropyl)boronic acid
SMILESO=C(CC(B(O)O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C16H17BO4/c18-16(21-12-13-7-3-1-4-8-13)11-15(17(19)20)14-9-5-2-6-10-14/h1-10,15,19-20H,11-12H2
InChIKeyQFCRYDRIMYROJU-UHFFFAOYSA-N
XLogP1.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.12
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
benzyl 4-amino-3,4-diphenylbutanoate
CID 15355049
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl (3S)-5-amino-5-oxo-3-phenylpentanoate
CID 2250347
benzyl (3S)-3-aminopentanoate
CID 89472657
[(1R,2R)-4-oxo-1,2-diphenyl-4-phenylmethoxybutyl]azanium chloride
CID 11257534
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3-hydroxybutanoate
CID 562226
benzyl (3S)-3-diphenylphosphanyl-3-phenylpropanoate
CID 101153060
benzyl (3R)-3-(benzylamino)-3-phenylpropanoate
CID 101135571
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl 2-aminoacetate
CID 122130027

Frequently Asked Questions

What is the IUPAC name of (3-oxo-1-phenyl-3-phenylmethoxypropyl)boronic acid?
The IUPAC name of (3-oxo-1-phenyl-3-phenylmethoxypropyl)boronic acid (CID 53255334) is (3-oxo-1-phenyl-3-phenylmethoxypropyl)boronic acid.
What is the SMILES notation for (3-oxo-1-phenyl-3-phenylmethoxypropyl)boronic acid?
The canonical SMILES for (3-oxo-1-phenyl-3-phenylmethoxypropyl)boronic acid is O=C(CC(B(O)O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of (3-oxo-1-phenyl-3-phenylmethoxypropyl)boronic acid?
The InChIKey is QFCRYDRIMYROJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BO4/c18-16(21-12-13-7-3-1-4-8-13)11-15(17(19)20)14-9-5-2-6-10-14/h1-10,15,19-20H,11-12H2.
What are the key properties of (3-oxo-1-phenyl-3-phenylmethoxypropyl)boronic acid?
(3-oxo-1-phenyl-3-phenylmethoxypropyl)boronic acid has a molecular weight of 284.12 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1-phenyl-3-phenylmethoxypropyl)boronic acid is sourced from PubChem (CID 53255334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).