[2-(1-benzofuran-3-yl)-1-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]ethyl]boronic acid

C18H15BCl2N2O5 — CID 174046897

IUPAC[2-(1-benzofuran-3-yl)-1-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]ethyl]boronic acid
SMILESO=C(Nc1cc(Cl)ccc1Cl)C(=O)NC(Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C18H15BCl2N2O5/c20-11-5-6-13(21)14(8-11)22-17(24)18(25)23-16(19(26)27)7-10-9-28-15-4-2-1-3-12(10)15/h1-6,8-9,16,26-27H,7H2,(H,22,24)(H,23,25)
InChIKeyTWRMQJDIIAUAEC-UHFFFAOYSA-N
MW421.05 g/mol
LogP2.42
Rot. Bonds5

About [2-(1-benzofuran-3-yl)-1-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]ethyl]boronic acid

[2-(1-benzofuran-3-yl)-1-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]ethyl]boronic acid (PubChem CID 174046897) has the molecular formula C18H15BCl2N2O5 and a molecular weight of 421.05 g/mol. Its IUPAC name is [2-(1-benzofuran-3-yl)-1-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-(1-benzofuran-3-yl)-1-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]ethyl]boronic acid
PubChem CID174046897
Molecular FormulaC18H15BCl2N2O5
Molecular Weight421.05 g/mol
Exact Mass420.05
IUPAC Name[2-(1-benzofuran-3-yl)-1-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]ethyl]boronic acid
SMILESO=C(Nc1cc(Cl)ccc1Cl)C(=O)NC(Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C18H15BCl2N2O5/c20-11-5-6-13(21)14(8-11)22-17(24)18(25)23-16(19(26)27)7-10-9-28-15-4-2-1-3-12(10)15/h1-6,8-9,16,26-27H,7H2,(H,22,24)(H,23,25)
InChIKeyTWRMQJDIIAUAEC-UHFFFAOYSA-N
XLogP2.42
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.05
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 175573277
[2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid
CID 145054166
[2-(1-benzofuran-3-yl)-1-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 174046947
[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid
CID 78135487
[2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid
CID 174046918
N-(2,5-dichlorophenyl)-N'-propan-2-yloxamide
CID 2988512
[(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid
CID 175781781
[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
[2-(1-benzofuran-3-yl)-1-[[2-(3,3-difluoropiperidin-1-yl)-2-oxoacetyl]amino]ethyl]boronic acid
CID 174046930
[2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
CID 145054027
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid
CID 140861716

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-3-yl)-1-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]ethyl]boronic acid?
The IUPAC name of [2-(1-benzofuran-3-yl)-1-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]ethyl]boronic acid (CID 174046897) is [2-(1-benzofuran-3-yl)-1-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [2-(1-benzofuran-3-yl)-1-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]ethyl]boronic acid?
The canonical SMILES for [2-(1-benzofuran-3-yl)-1-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]ethyl]boronic acid is O=C(Nc1cc(Cl)ccc1Cl)C(=O)NC(Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [2-(1-benzofuran-3-yl)-1-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]ethyl]boronic acid?
The InChIKey is TWRMQJDIIAUAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BCl2N2O5/c20-11-5-6-13(21)14(8-11)22-17(24)18(25)23-16(19(26)27)7-10-9-28-15-4-2-1-3-12(10)15/h1-6,8-9,16,26-27H,7H2,(H,22,24)(H,23,25).
What are the key properties of [2-(1-benzofuran-3-yl)-1-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]ethyl]boronic acid?
[2-(1-benzofuran-3-yl)-1-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]ethyl]boronic acid has a molecular weight of 421.05 g/mol, XLogP of 2.42, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-3-yl)-1-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 174046897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).