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

C18H16BNO3 — CID 155514796

IUPACN-(3-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESC#Cc1cccc(NC(=O)CCc2cccc3c2B(O)OC3)c1
InChIInChI=1S/C18H16BNO3/c1-2-13-5-3-8-16(11-13)20-17(21)10-9-14-6-4-7-15-12-23-19(22)18(14)15/h1,3-8,11,22H,9-10,12H2,(H,20,21)
InChIKeyAGIKWFKJBARARS-UHFFFAOYSA-N
MW305.14 g/mol
LogP1.46
Rot. Bonds4

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

N-(3-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (PubChem CID 155514796) has the molecular formula C18H16BNO3 and a molecular weight of 305.14 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
PubChem CID155514796
Molecular FormulaC18H16BNO3
Molecular Weight305.14 g/mol
Exact Mass305.12
IUPAC NameN-(3-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESC#Cc1cccc(NC(=O)CCc2cccc3c2B(O)OC3)c1
InChIInChI=1S/C18H16BNO3/c1-2-13-5-3-8-16(11-13)20-17(21)10-9-14-6-4-7-15-12-23-19(22)18(14)15/h1,3-8,11,22H,9-10,12H2,(H,20,21)
InChIKeyAGIKWFKJBARARS-UHFFFAOYSA-N
XLogP1.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The IUPAC name of N-(3-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (CID 155514796) is N-(3-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.
What is the SMILES notation for N-(3-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The canonical SMILES for N-(3-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is C#Cc1cccc(NC(=O)CCc2cccc3c2B(O)OC3)c1.
What is the InChIKey of N-(3-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The InChIKey is AGIKWFKJBARARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BNO3/c1-2-13-5-3-8-16(11-13)20-17(21)10-9-14-6-4-7-15-12-23-19(22)18(14)15/h1,3-8,11,22H,9-10,12H2,(H,20,21).
What are the key properties of N-(3-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
N-(3-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide has a molecular weight of 305.14 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is sourced from PubChem (CID 155514796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).