[4-(4-phenylpiperazin-1-yl)-1-benzofuran-2-yl]boronic acid

C18H19BN2O3 — CID 90356834

IUPAC[4-(4-phenylpiperazin-1-yl)-1-benzofuran-2-yl]boronic acid
SMILESOB(O)c1cc2c(N3CCN(c4ccccc4)CC3)cccc2o1
InChIInChI=1S/C18H19BN2O3/c22-19(23)18-13-15-16(7-4-8-17(15)24-18)21-11-9-20(10-12-21)14-5-2-1-3-6-14/h1-8,13,22-23H,9-12H2
InChIKeyYVDHJUSEUJIZCX-UHFFFAOYSA-N
MW322.17 g/mol
LogP1.44
Rot. Bonds3

About [4-(4-phenylpiperazin-1-yl)-1-benzofuran-2-yl]boronic acid

[4-(4-phenylpiperazin-1-yl)-1-benzofuran-2-yl]boronic acid (PubChem CID 90356834) has the molecular formula C18H19BN2O3 and a molecular weight of 322.17 g/mol. Its IUPAC name is [4-(4-phenylpiperazin-1-yl)-1-benzofuran-2-yl]boronic acid.

Molecular Properties

Compound Name[4-(4-phenylpiperazin-1-yl)-1-benzofuran-2-yl]boronic acid
PubChem CID90356834
Molecular FormulaC18H19BN2O3
Molecular Weight322.17 g/mol
Exact Mass322.15
IUPAC Name[4-(4-phenylpiperazin-1-yl)-1-benzofuran-2-yl]boronic acid
SMILESOB(O)c1cc2c(N3CCN(c4ccccc4)CC3)cccc2o1
InChIInChI=1S/C18H19BN2O3/c22-19(23)18-13-15-16(7-4-8-17(15)24-18)21-11-9-20(10-12-21)14-5-2-1-3-6-14/h1-8,13,22-23H,9-12H2
InChIKeyYVDHJUSEUJIZCX-UHFFFAOYSA-N
XLogP1.44
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 123696808
CID 123696808
3-fluoro-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide
CID 20925795
1-fluoro-4-phenylpiperazine
CID 23450926
3-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)chromen-2-one
CID 134145628
1-phenanthren-9-yl-4-phenylpiperazine
CID 101487522
4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid
CID 82537634
3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid
CID 43826185
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 108532363
4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 54721006
S-[2-(4-phenylpiperazin-1-yl)phenyl]thiohydroxylamine
CID 21446127
1-(1-benzofuran-2-yl)-2-(4-phenylpiperazin-1-yl)ethanone
CID 14509719
2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile
CID 114880480

Frequently Asked Questions

What is the IUPAC name of [4-(4-phenylpiperazin-1-yl)-1-benzofuran-2-yl]boronic acid?
The IUPAC name of [4-(4-phenylpiperazin-1-yl)-1-benzofuran-2-yl]boronic acid (CID 90356834) is [4-(4-phenylpiperazin-1-yl)-1-benzofuran-2-yl]boronic acid.
What is the SMILES notation for [4-(4-phenylpiperazin-1-yl)-1-benzofuran-2-yl]boronic acid?
The canonical SMILES for [4-(4-phenylpiperazin-1-yl)-1-benzofuran-2-yl]boronic acid is OB(O)c1cc2c(N3CCN(c4ccccc4)CC3)cccc2o1.
What is the InChIKey of [4-(4-phenylpiperazin-1-yl)-1-benzofuran-2-yl]boronic acid?
The InChIKey is YVDHJUSEUJIZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BN2O3/c22-19(23)18-13-15-16(7-4-8-17(15)24-18)21-11-9-20(10-12-21)14-5-2-1-3-6-14/h1-8,13,22-23H,9-12H2.
What are the key properties of [4-(4-phenylpiperazin-1-yl)-1-benzofuran-2-yl]boronic acid?
[4-(4-phenylpiperazin-1-yl)-1-benzofuran-2-yl]boronic acid has a molecular weight of 322.17 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-phenylpiperazin-1-yl)-1-benzofuran-2-yl]boronic acid is sourced from PubChem (CID 90356834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).