3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide

C17H18BNO3 — CID 123363412

IUPAC3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCc2cccc3c2B(O)OC3)cc1
InChIInChI=1S/C17H18BNO3/c1-12-5-8-15(9-6-12)19-16(20)10-7-13-3-2-4-14-11-22-18(21)17(13)14/h2-6,8-9,21H,7,10-11H2,1H3,(H,19,20)
InChIKeyPOFXIOSKWNETHI-UHFFFAOYSA-N
MW295.15 g/mol
LogP1.78
Rot. Bonds4

About 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide

3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide (PubChem CID 123363412) has the molecular formula C17H18BNO3 and a molecular weight of 295.15 g/mol. Its IUPAC name is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide
PubChem CID123363412
Molecular FormulaC17H18BNO3
Molecular Weight295.15 g/mol
Exact Mass295.14
IUPAC Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCc2cccc3c2B(O)OC3)cc1
InChIInChI=1S/C17H18BNO3/c1-12-5-8-15(9-6-12)19-16(20)10-7-13-3-2-4-14-11-22-18(21)17(13)14/h2-6,8-9,21H,7,10-11H2,1H3,(H,19,20)
InChIKeyPOFXIOSKWNETHI-UHFFFAOYSA-N
XLogP1.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.15
LogP ≤ 51.78
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 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide?
The IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide (CID 123363412) is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide?
The canonical SMILES for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)CCc2cccc3c2B(O)OC3)cc1.
What is the InChIKey of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide?
The InChIKey is POFXIOSKWNETHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BNO3/c1-12-5-8-15(9-6-12)19-16(20)10-7-13-3-2-4-14-11-22-18(21)17(13)14/h2-6,8-9,21H,7,10-11H2,1H3,(H,19,20).
What are the key properties of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide?
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide has a molecular weight of 295.15 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 123363412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).