[2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid

C18H16BCl2NO4 — CID 145054166

IUPAC[2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid
SMILESO=C(Cc1c(Cl)cccc1Cl)NC(Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C18H16BCl2NO4/c20-14-5-3-6-15(21)13(14)9-18(23)22-17(19(24)25)8-11-10-26-16-7-2-1-4-12(11)16/h1-7,10,17,24-25H,8-9H2,(H,22,23)
InChIKeyJEOCNWDHQOBJCK-UHFFFAOYSA-N
MW392.05 g/mol
LogP3.02
Rot. Bonds6

About [2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid

[2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid (PubChem CID 145054166) has the molecular formula C18H16BCl2NO4 and a molecular weight of 392.05 g/mol. Its IUPAC name is [2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid
PubChem CID145054166
Molecular FormulaC18H16BCl2NO4
Molecular Weight392.05 g/mol
Exact Mass391.05
IUPAC Name[2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid
SMILESO=C(Cc1c(Cl)cccc1Cl)NC(Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C18H16BCl2NO4/c20-14-5-3-6-15(21)13(14)9-18(23)22-17(19(24)25)8-11-10-26-16-7-2-1-4-12(11)16/h1-7,10,17,24-25H,8-9H2,(H,22,23)
InChIKeyJEOCNWDHQOBJCK-UHFFFAOYSA-N
XLogP3.02
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.05
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid
CID 78135487
[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid
CID 147953274
[2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid
CID 78135486
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid
CID 140861716
[2-(1-benzofuran-3-yl)-1-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]ethyl]boronic acid
CID 174046897
[(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid
CID 71617118
[2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 175583141
[(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid
CID 159415789
[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid
CID 175836640
[(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid
CID 175781781
[2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
CID 145054027
[2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 175573277

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid?
The IUPAC name of [2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid (CID 145054166) is [2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid?
The canonical SMILES for [2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid is O=C(Cc1c(Cl)cccc1Cl)NC(Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid?
The InChIKey is JEOCNWDHQOBJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BCl2NO4/c20-14-5-3-6-15(21)13(14)9-18(23)22-17(19(24)25)8-11-10-26-16-7-2-1-4-12(11)16/h1-7,10,17,24-25H,8-9H2,(H,22,23).
What are the key properties of [2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid?
[2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid has a molecular weight of 392.05 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 145054166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).