2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclobutane]-6-yl)-1-[1-(4-methoxyphenyl)triazol-4-yl]ethanone

C21H20BN3O4 — CID 160559577

IUPAC2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclobutane]-6-yl)-1-[1-(4-methoxyphenyl)triazol-4-yl]ethanone
SMILESCOc1ccc(-n2cc(C(=O)Cc3ccc4c(c3)B(O)OC43CCC3)nn2)cc1
InChIInChI=1S/C21H20BN3O4/c1-28-16-6-4-15(5-7-16)25-13-19(23-24-25)20(26)12-14-3-8-17-18(11-14)22(27)29-21(17)9-2-10-21/h3-8,11,13,27H,2,9-10,12H2,1H3
InChIKeyQZCXYROLEZCNSE-UHFFFAOYSA-N
MW389.22 g/mol
LogP1.80
Rot. Bonds5

About 2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclobutane]-6-yl)-1-[1-(4-methoxyphenyl)triazol-4-yl]ethanone

2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclobutane]-6-yl)-1-[1-(4-methoxyphenyl)triazol-4-yl]ethanone (PubChem CID 160559577) has the molecular formula C21H20BN3O4 and a molecular weight of 389.22 g/mol. Its IUPAC name is 2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclobutane]-6-yl)-1-[1-(4-methoxyphenyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclobutane]-6-yl)-1-[1-(4-methoxyphenyl)triazol-4-yl]ethanone
PubChem CID160559577
Molecular FormulaC21H20BN3O4
Molecular Weight389.22 g/mol
Exact Mass389.15
IUPAC Name2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclobutane]-6-yl)-1-[1-(4-methoxyphenyl)triazol-4-yl]ethanone
SMILESCOc1ccc(-n2cc(C(=O)Cc3ccc4c(c3)B(O)OC43CCC3)nn2)cc1
InChIInChI=1S/C21H20BN3O4/c1-28-16-6-4-15(5-7-16)25-13-19(23-24-25)20(26)12-14-3-8-17-18(11-14)22(27)29-21(17)9-2-10-21/h3-8,11,13,27H,2,9-10,12H2,1H3
InChIKeyQZCXYROLEZCNSE-UHFFFAOYSA-N
XLogP1.80
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclobutane]-6-yl)-1-[1-(4-methoxyphenyl)triazol-4-yl]ethanone?
The IUPAC name of 2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclobutane]-6-yl)-1-[1-(4-methoxyphenyl)triazol-4-yl]ethanone (CID 160559577) is 2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclobutane]-6-yl)-1-[1-(4-methoxyphenyl)triazol-4-yl]ethanone.
What is the SMILES notation for 2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclobutane]-6-yl)-1-[1-(4-methoxyphenyl)triazol-4-yl]ethanone?
The canonical SMILES for 2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclobutane]-6-yl)-1-[1-(4-methoxyphenyl)triazol-4-yl]ethanone is COc1ccc(-n2cc(C(=O)Cc3ccc4c(c3)B(O)OC43CCC3)nn2)cc1.
What is the InChIKey of 2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclobutane]-6-yl)-1-[1-(4-methoxyphenyl)triazol-4-yl]ethanone?
The InChIKey is QZCXYROLEZCNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BN3O4/c1-28-16-6-4-15(5-7-16)25-13-19(23-24-25)20(26)12-14-3-8-17-18(11-14)22(27)29-21(17)9-2-10-21/h3-8,11,13,27H,2,9-10,12H2,1H3.
What are the key properties of 2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclobutane]-6-yl)-1-[1-(4-methoxyphenyl)triazol-4-yl]ethanone?
2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclobutane]-6-yl)-1-[1-(4-methoxyphenyl)triazol-4-yl]ethanone has a molecular weight of 389.22 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclobutane]-6-yl)-1-[1-(4-methoxyphenyl)triazol-4-yl]ethanone is sourced from PubChem (CID 160559577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).