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

C23H19BN2O3 — CID 155534622

IUPACN-[3-(3-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESN#Cc1cccc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)c1
InChIInChI=1S/C23H19BN2O3/c25-14-16-4-1-6-18(12-16)19-7-3-9-21(13-19)26-22(27)11-10-17-5-2-8-20-15-29-24(28)23(17)20/h1-9,12-13,28H,10-11,15H2,(H,26,27)
InChIKeyQZMLVSKBQLEDQK-UHFFFAOYSA-N
MW382.23 g/mol
LogP3.01
Rot. Bonds5

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

N-[3-(3-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (PubChem CID 155534622) has the molecular formula C23H19BN2O3 and a molecular weight of 382.23 g/mol. Its IUPAC name is N-[3-(3-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.

Molecular Properties

Compound NameN-[3-(3-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
PubChem CID155534622
Molecular FormulaC23H19BN2O3
Molecular Weight382.23 g/mol
Exact Mass382.15
IUPAC NameN-[3-(3-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESN#Cc1cccc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)c1
InChIInChI=1S/C23H19BN2O3/c25-14-16-4-1-6-18(12-16)19-7-3-9-21(13-19)26-22(27)11-10-17-5-2-8-20-15-29-24(28)23(17)20/h1-9,12-13,28H,10-11,15H2,(H,26,27)
InChIKeyQZMLVSKBQLEDQK-UHFFFAOYSA-N
XLogP3.01
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 53.01
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-(3-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The IUPAC name of N-[3-(3-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (CID 155534622) is N-[3-(3-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.
What is the SMILES notation for N-[3-(3-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The canonical SMILES for N-[3-(3-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is N#Cc1cccc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)c1.
What is the InChIKey of N-[3-(3-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The InChIKey is QZMLVSKBQLEDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BN2O3/c25-14-16-4-1-6-18(12-16)19-7-3-9-21(13-19)26-22(27)11-10-17-5-2-8-20-15-29-24(28)23(17)20/h1-9,12-13,28H,10-11,15H2,(H,26,27).
What are the key properties of N-[3-(3-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
N-[3-(3-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide has a molecular weight of 382.23 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is sourced from PubChem (CID 155534622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).