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

C23H22BNO3S — CID 155522501

IUPAC3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(4-methylsulfanylphenyl)phenyl]propanamide
SMILESCSc1ccc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)cc1
InChIInChI=1S/C23H22BNO3S/c1-29-21-11-8-16(9-12-21)18-5-3-7-20(14-18)25-22(26)13-10-17-4-2-6-19-15-28-24(27)23(17)19/h2-9,11-12,14,27H,10,13,15H2,1H3,(H,25,26)
InChIKeyRDKNYFQGNBMYDT-UHFFFAOYSA-N
MW403.31 g/mol
LogP3.86
Rot. Bonds6

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

3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(4-methylsulfanylphenyl)phenyl]propanamide (PubChem CID 155522501) has the molecular formula C23H22BNO3S and a molecular weight of 403.31 g/mol. Its IUPAC name is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(4-methylsulfanylphenyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(4-methylsulfanylphenyl)phenyl]propanamide
PubChem CID155522501
Molecular FormulaC23H22BNO3S
Molecular Weight403.31 g/mol
Exact Mass403.14
IUPAC Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(4-methylsulfanylphenyl)phenyl]propanamide
SMILESCSc1ccc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)cc1
InChIInChI=1S/C23H22BNO3S/c1-29-21-11-8-16(9-12-21)18-5-3-7-20(14-18)25-22(26)13-10-17-4-2-6-19-15-28-24(27)23(17)19/h2-9,11-12,14,27H,10,13,15H2,1H3,(H,25,26)
InChIKeyRDKNYFQGNBMYDT-UHFFFAOYSA-N
XLogP3.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.86
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-[3-(4-methylsulfanylphenyl)phenyl]propanamide?
The IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(4-methylsulfanylphenyl)phenyl]propanamide (CID 155522501) is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(4-methylsulfanylphenyl)phenyl]propanamide.
What is the SMILES notation for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(4-methylsulfanylphenyl)phenyl]propanamide?
The canonical SMILES for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(4-methylsulfanylphenyl)phenyl]propanamide is CSc1ccc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)cc1.
What is the InChIKey of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(4-methylsulfanylphenyl)phenyl]propanamide?
The InChIKey is RDKNYFQGNBMYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BNO3S/c1-29-21-11-8-16(9-12-21)18-5-3-7-20(14-18)25-22(26)13-10-17-4-2-6-19-15-28-24(27)23(17)19/h2-9,11-12,14,27H,10,13,15H2,1H3,(H,25,26).
What are the key properties of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(4-methylsulfanylphenyl)phenyl]propanamide?
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(4-methylsulfanylphenyl)phenyl]propanamide has a molecular weight of 403.31 g/mol, XLogP of 3.86, 6 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-[3-(4-methylsulfanylphenyl)phenyl]propanamide is sourced from PubChem (CID 155522501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).