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

C17H18BNO4 — CID 155517339

IUPAC3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CCc1cccc2c1B(O)OC2
InChIInChI=1S/C17H18BNO4/c1-22-15-8-3-2-7-14(15)19-16(20)10-9-12-5-4-6-13-11-23-18(21)17(12)13/h2-8,21H,9-11H2,1H3,(H,19,20)
InChIKeyIDBWDRKMZUJUKN-UHFFFAOYSA-N
MW311.15 g/mol
LogP1.48
Rot. Bonds5

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

3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(2-methoxyphenyl)propanamide (PubChem CID 155517339) has the molecular formula C17H18BNO4 and a molecular weight of 311.15 g/mol. Its IUPAC name is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(2-methoxyphenyl)propanamide
PubChem CID155517339
Molecular FormulaC17H18BNO4
Molecular Weight311.15 g/mol
Exact Mass311.13
IUPAC Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CCc1cccc2c1B(O)OC2
InChIInChI=1S/C17H18BNO4/c1-22-15-8-3-2-7-14(15)19-16(20)10-9-12-5-4-6-13-11-23-18(21)17(12)13/h2-8,21H,9-11H2,1H3,(H,19,20)
InChIKeyIDBWDRKMZUJUKN-UHFFFAOYSA-N
XLogP1.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methoxyphenyl)propanamide?
The IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(2-methoxyphenyl)propanamide (CID 155517339) is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)CCc1cccc2c1B(O)OC2.
What is the InChIKey of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(2-methoxyphenyl)propanamide?
The InChIKey is IDBWDRKMZUJUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BNO4/c1-22-15-8-3-2-7-14(15)19-16(20)10-9-12-5-4-6-13-11-23-18(21)17(12)13/h2-8,21H,9-11H2,1H3,(H,19,20).
What are the key properties of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(2-methoxyphenyl)propanamide?
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(2-methoxyphenyl)propanamide has a molecular weight of 311.15 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 155517339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).