[2-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid

C23H23BN2O4 — CID 58343949

IUPAC[2-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid
SMILESO=C(/C=C/c1cc(OCCc2ccccc2)ccc1B(O)O)NCc1cccnc1
InChIInChI=1S/C23H23BN2O4/c27-23(26-17-19-7-4-13-25-16-19)11-8-20-15-21(9-10-22(20)24(28)29)30-14-12-18-5-2-1-3-6-18/h1-11,13,15-16,28-29H,12,14,17H2,(H,26,27)/b11-8+
InChIKeyHURBOLKQUXGLHU-DHZHZOJOSA-N
MW402.26 g/mol
LogP1.71
Rot. Bonds9

About [2-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid

[2-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid (PubChem CID 58343949) has the molecular formula C23H23BN2O4 and a molecular weight of 402.26 g/mol. Its IUPAC name is [2-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid
PubChem CID58343949
Molecular FormulaC23H23BN2O4
Molecular Weight402.26 g/mol
Exact Mass402.18
IUPAC Name[2-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid
SMILESO=C(/C=C/c1cc(OCCc2ccccc2)ccc1B(O)O)NCc1cccnc1
InChIInChI=1S/C23H23BN2O4/c27-23(26-17-19-7-4-13-25-16-19)11-8-20-15-21(9-10-22(20)24(28)29)30-14-12-18-5-2-1-3-6-18/h1-11,13,15-16,28-29H,12,14,17H2,(H,26,27)/b11-8+
InChIKeyHURBOLKQUXGLHU-DHZHZOJOSA-N
XLogP1.71
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid?
The IUPAC name of [2-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid (CID 58343949) is [2-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid.
What is the SMILES notation for [2-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid?
The canonical SMILES for [2-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid is O=C(/C=C/c1cc(OCCc2ccccc2)ccc1B(O)O)NCc1cccnc1.
What is the InChIKey of [2-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid?
The InChIKey is HURBOLKQUXGLHU-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H23BN2O4/c27-23(26-17-19-7-4-13-25-16-19)11-8-20-15-21(9-10-22(20)24(28)29)30-14-12-18-5-2-1-3-6-18/h1-11,13,15-16,28-29H,12,14,17H2,(H,26,27)/b11-8+.
What are the key properties of [2-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid?
[2-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid has a molecular weight of 402.26 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid is sourced from PubChem (CID 58343949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).