(2-butanoylphenyl)-butyl-diphenylboranuide

C26H30BO- — CID 140843248

IUPAC(2-butanoylphenyl)-butyl-diphenylboranuide
SMILESCCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1C(=O)CCC
InChIInChI=1S/C26H30BO/c1-3-5-21-27(22-15-8-6-9-16-22,23-17-10-7-11-18-23)25-20-13-12-19-24(25)26(28)14-4-2/h6-13,15-20H,3-5,14,21H2,1-2H3/q-1
InChIKeyIPSKOTXLQJUHQY-UHFFFAOYSA-N
MW369.34 g/mol
LogP4.94
Rot. Bonds9

About (2-butanoylphenyl)-butyl-diphenylboranuide

(2-butanoylphenyl)-butyl-diphenylboranuide (PubChem CID 140843248) has the molecular formula C26H30BO- and a molecular weight of 369.34 g/mol. Its IUPAC name is (2-butanoylphenyl)-butyl-diphenylboranuide.

Molecular Properties

Compound Name(2-butanoylphenyl)-butyl-diphenylboranuide
PubChem CID140843248
Molecular FormulaC26H30BO-
Molecular Weight369.34 g/mol
Exact Mass369.24
IUPAC Name(2-butanoylphenyl)-butyl-diphenylboranuide
SMILESCCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1C(=O)CCC
InChIInChI=1S/C26H30BO/c1-3-5-21-27(22-15-8-6-9-16-22,23-17-10-7-11-18-23)25-20-13-12-19-24(25)26(28)14-4-2/h6-13,15-20H,3-5,14,21H2,1-2H3/q-1
InChIKeyIPSKOTXLQJUHQY-UHFFFAOYSA-N
XLogP4.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

lithium butyl(triphenyl)boranuide
CID 23668465
butyl(triphenyl)boranuide;trifluoromethanesulfonic acid
CID 171925808
butyl(triphenyl)boranuide;2-hydroxyethyl(dimethyl)azanium
CID 140843246
1-(2-octadecylphenyl)butan-1-one
CID 174561443
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-phenylbutan-1-one
CID 10315
1-(2-ethylphenyl)pentan-1-one;pentane
CID 142147591
1-naphthalen-1-yldodecan-1-one
CID 3424169
1-(2-benzoylphenyl)hexan-1-one
CID 158745155
decane;phthalic acid
CID 158763790
1-phenylbutan-1-one;hydrobromide
CID 139638507

Frequently Asked Questions

What is the IUPAC name of (2-butanoylphenyl)-butyl-diphenylboranuide?
The IUPAC name of (2-butanoylphenyl)-butyl-diphenylboranuide (CID 140843248) is (2-butanoylphenyl)-butyl-diphenylboranuide.
What is the SMILES notation for (2-butanoylphenyl)-butyl-diphenylboranuide?
The canonical SMILES for (2-butanoylphenyl)-butyl-diphenylboranuide is CCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1C(=O)CCC.
What is the InChIKey of (2-butanoylphenyl)-butyl-diphenylboranuide?
The InChIKey is IPSKOTXLQJUHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BO/c1-3-5-21-27(22-15-8-6-9-16-22,23-17-10-7-11-18-23)25-20-13-12-19-24(25)26(28)14-4-2/h6-13,15-20H,3-5,14,21H2,1-2H3/q-1.
What are the key properties of (2-butanoylphenyl)-butyl-diphenylboranuide?
(2-butanoylphenyl)-butyl-diphenylboranuide has a molecular weight of 369.34 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butanoylphenyl)-butyl-diphenylboranuide is sourced from PubChem (CID 140843248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).