5-ethenyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile

C23H23BN2O3 — CID 165018588

IUPAC5-ethenyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile
SMILESC=Cc1cc(C#N)c2oc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3C)nc2c1
InChIInChI=1S/C23H23BN2O3/c1-7-15-11-16(13-25)20-19(12-15)26-21(27-20)17-9-8-10-18(14(17)2)24-28-22(3,4)23(5,6)29-24/h7-12H,1H2,2-6H3
InChIKeyKURVNSXYOWSNAW-UHFFFAOYSA-N
MW386.26 g/mol
LogP4.62
Rot. Bonds3

About 5-ethenyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile

5-ethenyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile (PubChem CID 165018588) has the molecular formula C23H23BN2O3 and a molecular weight of 386.26 g/mol. Its IUPAC name is 5-ethenyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name5-ethenyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile
PubChem CID165018588
Molecular FormulaC23H23BN2O3
Molecular Weight386.26 g/mol
Exact Mass386.18
IUPAC Name5-ethenyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile
SMILESC=Cc1cc(C#N)c2oc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3C)nc2c1
InChIInChI=1S/C23H23BN2O3/c1-7-15-11-16(13-25)20-19(12-15)26-21(27-20)17-9-8-10-18(14(17)2)24-28-22(3,4)23(5,6)29-24/h7-12H,1H2,2-6H3
InChIKeyKURVNSXYOWSNAW-UHFFFAOYSA-N
XLogP4.62
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-ethenyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 5-ethenyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile (CID 165018588) is 5-ethenyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 5-ethenyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 5-ethenyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile is C=Cc1cc(C#N)c2oc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3C)nc2c1.
What is the InChIKey of 5-ethenyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile?
The InChIKey is KURVNSXYOWSNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BN2O3/c1-7-15-11-16(13-25)20-19(12-15)26-21(27-20)17-9-8-10-18(14(17)2)24-28-22(3,4)23(5,6)29-24/h7-12H,1H2,2-6H3.
What are the key properties of 5-ethenyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile?
5-ethenyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile has a molecular weight of 386.26 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 165018588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).