[4-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]boronic acid

C18H14BNO4 — CID 162705716

IUPAC[4-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]boronic acid
SMILESO=C1c2ccccc2C(=O)N1CCC#Cc1ccc(B(O)O)cc1
InChIInChI=1S/C18H14BNO4/c21-17-15-6-1-2-7-16(15)18(22)20(17)12-4-3-5-13-8-10-14(11-9-13)19(23)24/h1-2,6-11,23-24H,4,12H2
InChIKeyHSABMCUQYRQNGL-UHFFFAOYSA-N
MW319.13 g/mol
LogP0.40
Rot. Bonds3

About [4-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]boronic acid

[4-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]boronic acid (PubChem CID 162705716) has the molecular formula C18H14BNO4 and a molecular weight of 319.13 g/mol. Its IUPAC name is [4-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]boronic acid
PubChem CID162705716
Molecular FormulaC18H14BNO4
Molecular Weight319.13 g/mol
Exact Mass319.10
IUPAC Name[4-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]boronic acid
SMILESO=C1c2ccccc2C(=O)N1CCC#Cc1ccc(B(O)O)cc1
InChIInChI=1S/C18H14BNO4/c21-17-15-6-1-2-7-16(15)18(22)20(17)12-4-3-5-13-8-10-14(11-9-13)19(23)24/h1-2,6-11,23-24H,4,12H2
InChIKeyHSABMCUQYRQNGL-UHFFFAOYSA-N
XLogP0.40
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-iodophenyl)but-3-ynyl]isoindole-1,3-dione
CID 58100104
2-(3-phenylprop-2-ynyl)isoindole-1,3-dione
CID 808056
2-[4-[5-(hydroxyiminomethyl)thiophen-2-yl]but-3-ynyl]isoindole-1,3-dione
CID 167013849
2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione
CID 67203127
2-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]but-3-ynyl]isoindole-1,3-dione
CID 170375332
methyl N-[2-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]carbamate
CID 20598527
5-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]-2-methoxybenzaldehyde
CID 53397867
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[4-(5-methanimidoylthiophen-2-yl)but-3-ynyl]isoindole-1,3-dione
CID 170375521
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione
CID 134973838

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]boronic acid?
The IUPAC name of [4-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]boronic acid (CID 162705716) is [4-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]boronic acid.
What is the SMILES notation for [4-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]boronic acid?
The canonical SMILES for [4-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]boronic acid is O=C1c2ccccc2C(=O)N1CCC#Cc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]boronic acid?
The InChIKey is HSABMCUQYRQNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BNO4/c21-17-15-6-1-2-7-16(15)18(22)20(17)12-4-3-5-13-8-10-14(11-9-13)19(23)24/h1-2,6-11,23-24H,4,12H2.
What are the key properties of [4-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]boronic acid?
[4-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]boronic acid has a molecular weight of 319.13 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]boronic acid is sourced from PubChem (CID 162705716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).