[2-(1-benzofuran-3-yl)-1-[1-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid

C25H26BN3O6 — CID 175039225

IUPAC[2-(1-benzofuran-3-yl)-1-[1-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid
SMILESCC(OC(=O)NC(Cc1coc2ccccc12)B(O)O)c1cccc(C=C(C#N)C(=O)N(C)C)c1
InChIInChI=1S/C25H26BN3O6/c1-16(18-8-6-7-17(11-18)12-19(14-27)24(30)29(2)3)35-25(31)28-23(26(32)33)13-20-15-34-22-10-5-4-9-21(20)22/h4-12,15-16,23,32-33H,13H2,1-3H3,(H,28,31)
InChIKeyNNBSPAQTVJSVAM-UHFFFAOYSA-N
MW475.31 g/mol
LogP2.84
Rot. Bonds8

About [2-(1-benzofuran-3-yl)-1-[1-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid

[2-(1-benzofuran-3-yl)-1-[1-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid (PubChem CID 175039225) has the molecular formula C25H26BN3O6 and a molecular weight of 475.31 g/mol. Its IUPAC name is [2-(1-benzofuran-3-yl)-1-[1-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-(1-benzofuran-3-yl)-1-[1-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid
PubChem CID175039225
Molecular FormulaC25H26BN3O6
Molecular Weight475.31 g/mol
Exact Mass475.19
IUPAC Name[2-(1-benzofuran-3-yl)-1-[1-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid
SMILESCC(OC(=O)NC(Cc1coc2ccccc12)B(O)O)c1cccc(C=C(C#N)C(=O)N(C)C)c1
InChIInChI=1S/C25H26BN3O6/c1-16(18-8-6-7-17(11-18)12-19(14-27)24(30)29(2)3)35-25(31)28-23(26(32)33)13-20-15-34-22-10-5-4-9-21(20)22/h4-12,15-16,23,32-33H,13H2,1-3H3,(H,28,31)
InChIKeyNNBSPAQTVJSVAM-UHFFFAOYSA-N
XLogP2.84
TPSA136.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.31
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-[1-[3-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 175045474
[(1R)-2-(1-benzofuran-3-yl)-1-[2-[3-[2-cyano-3-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid
CID 164850560
[1-[[2-[[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]methoxy]acetyl]amino]-2-phenylethyl]boronic acid
CID 174105994
[2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 175583141
[1-[1-[3-cyano-5-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid
CID 175045479
[2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid
CID 145054177
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid
CID 140861791
[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid
CID 147953274
2-cyano-N,N-dimethyl-3-phenylprop-2-enamide
CID 71357997
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-4-fluoropyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid
CID 153277863
[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

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-3-yl)-1-[1-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid?
The IUPAC name of [2-(1-benzofuran-3-yl)-1-[1-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid (CID 175039225) is [2-(1-benzofuran-3-yl)-1-[1-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid.
What is the SMILES notation for [2-(1-benzofuran-3-yl)-1-[1-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid?
The canonical SMILES for [2-(1-benzofuran-3-yl)-1-[1-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid is CC(OC(=O)NC(Cc1coc2ccccc12)B(O)O)c1cccc(C=C(C#N)C(=O)N(C)C)c1.
What is the InChIKey of [2-(1-benzofuran-3-yl)-1-[1-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid?
The InChIKey is NNBSPAQTVJSVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BN3O6/c1-16(18-8-6-7-17(11-18)12-19(14-27)24(30)29(2)3)35-25(31)28-23(26(32)33)13-20-15-34-22-10-5-4-9-21(20)22/h4-12,15-16,23,32-33H,13H2,1-3H3,(H,28,31).
What are the key properties of [2-(1-benzofuran-3-yl)-1-[1-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid?
[2-(1-benzofuran-3-yl)-1-[1-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid has a molecular weight of 475.31 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-3-yl)-1-[1-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid is sourced from PubChem (CID 175039225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).