N-[3-(4-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide

C24H22BNO4 — CID 155518592

IUPACN-[3-(4-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESCC(=O)c1ccc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)cc1
InChIInChI=1S/C24H22BNO4/c1-16(27)17-8-10-18(11-9-17)20-5-3-7-22(14-20)26-23(28)13-12-19-4-2-6-21-15-30-25(29)24(19)21/h2-11,14,29H,12-13,15H2,1H3,(H,26,28)
InChIKeyKANKQAZGSKQFCK-UHFFFAOYSA-N
MW399.26 g/mol
LogP3.35
Rot. Bonds6

About N-[3-(4-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide

N-[3-(4-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (PubChem CID 155518592) has the molecular formula C24H22BNO4 and a molecular weight of 399.26 g/mol. Its IUPAC name is N-[3-(4-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.

Molecular Properties

Compound NameN-[3-(4-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
PubChem CID155518592
Molecular FormulaC24H22BNO4
Molecular Weight399.26 g/mol
Exact Mass399.16
IUPAC NameN-[3-(4-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESCC(=O)c1ccc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)cc1
InChIInChI=1S/C24H22BNO4/c1-16(27)17-8-10-18(11-9-17)20-5-3-7-22(14-20)26-23(28)13-12-19-4-2-6-21-15-30-25(29)24(19)21/h2-11,14,29H,12-13,15H2,1H3,(H,26,28)
InChIKeyKANKQAZGSKQFCK-UHFFFAOYSA-N
XLogP3.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 53.35
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 N-[3-(4-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The IUPAC name of N-[3-(4-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (CID 155518592) is N-[3-(4-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.
What is the SMILES notation for N-[3-(4-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The canonical SMILES for N-[3-(4-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is CC(=O)c1ccc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)cc1.
What is the InChIKey of N-[3-(4-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The InChIKey is KANKQAZGSKQFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BNO4/c1-16(27)17-8-10-18(11-9-17)20-5-3-7-22(14-20)26-23(28)13-12-19-4-2-6-21-15-30-25(29)24(19)21/h2-11,14,29H,12-13,15H2,1H3,(H,26,28).
What are the key properties of N-[3-(4-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
N-[3-(4-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide has a molecular weight of 399.26 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is sourced from PubChem (CID 155518592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).