[4-[[2-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]methyl]phenyl]boronic acid

C26H23BO3 — CID 145017061

IUPAC[4-[[2-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]methyl]phenyl]boronic acid
SMILESC=Cc1oc2c(-c3ccccc3Cc3ccc(B(O)O)cc3)cccc2c1/C=C\C
InChIInChI=1S/C26H23BO3/c1-3-8-22-24-12-7-11-23(26(24)30-25(22)4-2)21-10-6-5-9-19(21)17-18-13-15-20(16-14-18)27(28)29/h3-16,28-29H,2,17H2,1H3/b8-3-
InChIKeyOWTMGJWRTZCJSH-BAQGIRSFSA-N
MW394.28 g/mol
LogP5.05
Rot. Bonds6

About [4-[[2-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]methyl]phenyl]boronic acid

[4-[[2-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]methyl]phenyl]boronic acid (PubChem CID 145017061) has the molecular formula C26H23BO3 and a molecular weight of 394.28 g/mol. Its IUPAC name is [4-[[2-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[2-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]methyl]phenyl]boronic acid
PubChem CID145017061
Molecular FormulaC26H23BO3
Molecular Weight394.28 g/mol
Exact Mass394.17
IUPAC Name[4-[[2-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]methyl]phenyl]boronic acid
SMILESC=Cc1oc2c(-c3ccccc3Cc3ccc(B(O)O)cc3)cccc2c1/C=C\C
InChIInChI=1S/C26H23BO3/c1-3-8-22-24-12-7-11-23(26(24)30-25(22)4-2)21-10-6-5-9-19(21)17-18-13-15-20(16-14-18)27(28)29/h3-16,28-29H,2,17H2,1H3/b8-3-
InChIKeyOWTMGJWRTZCJSH-BAQGIRSFSA-N
XLogP5.05
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.28
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[2-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]methyl]phenyl]boronic acid (CID 145017061) is [4-[[2-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[2-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[2-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]methyl]phenyl]boronic acid is C=Cc1oc2c(-c3ccccc3Cc3ccc(B(O)O)cc3)cccc2c1/C=C\C.
What is the InChIKey of [4-[[2-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]methyl]phenyl]boronic acid?
The InChIKey is OWTMGJWRTZCJSH-BAQGIRSFSA-N. The full InChI is InChI=1S/C26H23BO3/c1-3-8-22-24-12-7-11-23(26(24)30-25(22)4-2)21-10-6-5-9-19(21)17-18-13-15-20(16-14-18)27(28)29/h3-16,28-29H,2,17H2,1H3/b8-3-.
What are the key properties of [4-[[2-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]methyl]phenyl]boronic acid?
[4-[[2-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]methyl]phenyl]boronic acid has a molecular weight of 394.28 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]methyl]phenyl]boronic acid is sourced from PubChem (CID 145017061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).