[2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid

C24H26BNO5 — CID 175360912

IUPAC[2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid
SMILESO=C(Cc1ccc2c(c1)CC1(CCC1)CO2)NC(Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C24H26BNO5/c27-23(11-16-6-7-20-17(10-16)13-24(15-31-20)8-3-9-24)26-22(25(28)29)12-18-14-30-21-5-2-1-4-19(18)21/h1-2,4-7,10,14,22,28-29H,3,8-9,11-13,15H2,(H,26,27)
InChIKeyUJABKSRWVAPUTH-UHFFFAOYSA-N
MW419.29 g/mol
LogP2.82
Rot. Bonds6

About [2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid

[2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid (PubChem CID 175360912) has the molecular formula C24H26BNO5 and a molecular weight of 419.29 g/mol. Its IUPAC name is [2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid
PubChem CID175360912
Molecular FormulaC24H26BNO5
Molecular Weight419.29 g/mol
Exact Mass419.19
IUPAC Name[2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid
SMILESO=C(Cc1ccc2c(c1)CC1(CCC1)CO2)NC(Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C24H26BNO5/c27-23(11-16-6-7-20-17(10-16)13-24(15-31-20)8-3-9-24)26-22(25(28)29)12-18-14-30-21-5-2-1-4-19(18)21/h1-2,4-7,10,14,22,28-29H,3,8-9,11-13,15H2,(H,26,27)
InChIKeyUJABKSRWVAPUTH-UHFFFAOYSA-N
XLogP2.82
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid
CID 166523939
[2-(1-benzofuran-3-yl)-1-[(2-spiro[2,3-dihydrochromene-4,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid
CID 175360965
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,7-dihydroindolizine-6,1'-cyclopropane]-2-yl)acetyl]amino]ethyl]boronic acid
CID 175766332
[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid
CID 147953274
[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid
CID 78135487
[2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid
CID 145054166
[(1R)-2-(1-benzofuran-3-yl)-1-(3,4-dihydro-2H-chromen-7-ylmethoxycarbonylamino)ethyl]boronic acid
CID 175305623
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,6-dihydroindolizine-7,1'-cyclohexane]-2-yl)acetyl]amino]ethyl]boronic acid
CID 164899459
[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid
CID 175836640
[(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid
CID 71617118
[2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
CID 145054027
[2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid
CID 78135486

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid?
The IUPAC name of [2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid (CID 175360912) is [2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid.
What is the SMILES notation for [2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid?
The canonical SMILES for [2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid is O=C(Cc1ccc2c(c1)CC1(CCC1)CO2)NC(Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid?
The InChIKey is UJABKSRWVAPUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BNO5/c27-23(11-16-6-7-20-17(10-16)13-24(15-31-20)8-3-9-24)26-22(25(28)29)12-18-14-30-21-5-2-1-4-19(18)21/h1-2,4-7,10,14,22,28-29H,3,8-9,11-13,15H2,(H,26,27).
What are the key properties of [2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid?
[2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid has a molecular weight of 419.29 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid is sourced from PubChem (CID 175360912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).