2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-naphthalen-1-ylethanone

C21H19BO3 — CID 58373188

IUPAC2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-naphthalen-1-ylethanone
SMILESCC1(C)OB(O)c2cc(CC(=O)c3cccc4ccccc34)ccc21
InChIInChI=1S/C21H19BO3/c1-21(2)18-11-10-14(12-19(18)22(24)25-21)13-20(23)17-9-5-7-15-6-3-4-8-16(15)17/h3-12,24H,13H2,1-2H3
InChIKeyQNWVCAREKAUTBS-UHFFFAOYSA-N
MW330.19 g/mol
LogP3.22
Rot. Bonds3

About 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-naphthalen-1-ylethanone

2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-naphthalen-1-ylethanone (PubChem CID 58373188) has the molecular formula C21H19BO3 and a molecular weight of 330.19 g/mol. Its IUPAC name is 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-naphthalen-1-ylethanone.

Molecular Properties

Compound Name2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-naphthalen-1-ylethanone
PubChem CID58373188
Molecular FormulaC21H19BO3
Molecular Weight330.19 g/mol
Exact Mass330.14
IUPAC Name2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-naphthalen-1-ylethanone
SMILESCC1(C)OB(O)c2cc(CC(=O)c3cccc4ccccc34)ccc21
InChIInChI=1S/C21H19BO3/c1-21(2)18-11-10-14(12-19(18)22(24)25-21)13-20(23)17-9-5-7-15-6-3-4-8-16(15)17/h3-12,24H,13H2,1-2H3
InChIKeyQNWVCAREKAUTBS-UHFFFAOYSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-naphthalen-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-naphthalen-1-ylethanone?
The IUPAC name of 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-naphthalen-1-ylethanone (CID 58373188) is 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-naphthalen-1-ylethanone.
What is the SMILES notation for 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-naphthalen-1-ylethanone?
The canonical SMILES for 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-naphthalen-1-ylethanone is CC1(C)OB(O)c2cc(CC(=O)c3cccc4ccccc34)ccc21.
What is the InChIKey of 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-naphthalen-1-ylethanone?
The InChIKey is QNWVCAREKAUTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BO3/c1-21(2)18-11-10-14(12-19(18)22(24)25-21)13-20(23)17-9-5-7-15-6-3-4-8-16(15)17/h3-12,24H,13H2,1-2H3.
What are the key properties of 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-naphthalen-1-ylethanone?
2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-naphthalen-1-ylethanone has a molecular weight of 330.19 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-naphthalen-1-ylethanone is sourced from PubChem (CID 58373188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).