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

C18H16BNO3 — CID 155515510

IUPACN-(2-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESC#Cc1ccccc1NC(=O)CCc1cccc2c1B(O)OC2
InChIInChI=1S/C18H16BNO3/c1-2-13-6-3-4-9-16(13)20-17(21)11-10-14-7-5-8-15-12-23-19(22)18(14)15/h1,3-9,22H,10-12H2,(H,20,21)
InChIKeySSQZEWONZWOQPM-UHFFFAOYSA-N
MW305.14 g/mol
LogP1.46
Rot. Bonds4

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

N-(2-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (PubChem CID 155515510) has the molecular formula C18H16BNO3 and a molecular weight of 305.14 g/mol. Its IUPAC name is N-(2-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.

Molecular Properties

Compound NameN-(2-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
PubChem CID155515510
Molecular FormulaC18H16BNO3
Molecular Weight305.14 g/mol
Exact Mass305.12
IUPAC NameN-(2-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESC#Cc1ccccc1NC(=O)CCc1cccc2c1B(O)OC2
InChIInChI=1S/C18H16BNO3/c1-2-13-6-3-4-9-16(13)20-17(21)11-10-14-7-5-8-15-12-23-19(22)18(14)15/h1,3-9,22H,10-12H2,(H,20,21)
InChIKeySSQZEWONZWOQPM-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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Related Compounds

7-(2'-(Phenylcarbamoyl)ethyl)-1,3-dihydro-1-hydroxy-2,1-benzoxaborole
CID 68260256
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide
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3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-naphthalen-1-ylpropanamide
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3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-phenylphenyl)propanamide
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N-(3-bromophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155510523
N-(3-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155514796
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide
CID 155519941
N-[3-(3-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155523097
N-[3-(4-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155524876
N-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155526971
N-[3-(3-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155534622
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-iodophenyl)propanamide
CID 155539188

Frequently Asked Questions

What is the IUPAC name of N-(2-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The IUPAC name of N-(2-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (CID 155515510) is N-(2-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.
What is the SMILES notation for N-(2-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The canonical SMILES for N-(2-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is C#Cc1ccccc1NC(=O)CCc1cccc2c1B(O)OC2.
What is the InChIKey of N-(2-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The InChIKey is SSQZEWONZWOQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BNO3/c1-2-13-6-3-4-9-16(13)20-17(21)11-10-14-7-5-8-15-12-23-19(22)18(14)15/h1,3-9,22H,10-12H2,(H,20,21).
What are the key properties of N-(2-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
N-(2-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-(2-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is sourced from PubChem (CID 155515510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).