2-fluoro-4-[(Z)-4-[(6R)-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]phenol

C19H19BFNO3 — CID 135787356

IUPAC2-fluoro-4-[(Z)-4-[(6R)-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]phenol
SMILESOB1CC=C[C@@H](CC/C(=C/c2ccc(O)c(F)c2)c2ccccn2)O1
InChIInChI=1S/C19H19BFNO3/c21-17-13-14(6-9-19(17)23)12-15(18-5-1-2-11-22-18)7-8-16-4-3-10-20(24)25-16/h1-6,9,11-13,16,23-24H,7-8,10H2/b15-12-/t16-/m0/s1
InChIKeyZOZBFMNNJMRTLY-IRVMHKCDSA-N
MW339.18 g/mol
LogP3.68
Rot. Bonds5

About 2-fluoro-4-[(Z)-4-[(6R)-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]phenol

2-fluoro-4-[(Z)-4-[(6R)-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]phenol (PubChem CID 135787356) has the molecular formula C19H19BFNO3 and a molecular weight of 339.18 g/mol. Its IUPAC name is 2-fluoro-4-[(Z)-4-[(6R)-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[(Z)-4-[(6R)-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]phenol
PubChem CID135787356
Molecular FormulaC19H19BFNO3
Molecular Weight339.18 g/mol
Exact Mass339.14
IUPAC Name2-fluoro-4-[(Z)-4-[(6R)-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]phenol
SMILESOB1CC=C[C@@H](CC/C(=C/c2ccc(O)c(F)c2)c2ccccn2)O1
InChIInChI=1S/C19H19BFNO3/c21-17-13-14(6-9-19(17)23)12-15(18-5-1-2-11-22-18)7-8-16-4-3-10-20(24)25-16/h1-6,9,11-13,16,23-24H,7-8,10H2/b15-12-/t16-/m0/s1
InChIKeyZOZBFMNNJMRTLY-IRVMHKCDSA-N
XLogP3.68
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[(Z)-4-[(6R)-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(Z)-4-[(6R)-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]phenol?
The IUPAC name of 2-fluoro-4-[(Z)-4-[(6R)-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]phenol (CID 135787356) is 2-fluoro-4-[(Z)-4-[(6R)-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]phenol.
What is the SMILES notation for 2-fluoro-4-[(Z)-4-[(6R)-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]phenol?
The canonical SMILES for 2-fluoro-4-[(Z)-4-[(6R)-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]phenol is OB1CC=C[C@@H](CC/C(=C/c2ccc(O)c(F)c2)c2ccccn2)O1.
What is the InChIKey of 2-fluoro-4-[(Z)-4-[(6R)-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]phenol?
The InChIKey is ZOZBFMNNJMRTLY-IRVMHKCDSA-N. The full InChI is InChI=1S/C19H19BFNO3/c21-17-13-14(6-9-19(17)23)12-15(18-5-1-2-11-22-18)7-8-16-4-3-10-20(24)25-16/h1-6,9,11-13,16,23-24H,7-8,10H2/b15-12-/t16-/m0/s1.
What are the key properties of 2-fluoro-4-[(Z)-4-[(6R)-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]phenol?
2-fluoro-4-[(Z)-4-[(6R)-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]phenol has a molecular weight of 339.18 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(Z)-4-[(6R)-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]phenol is sourced from PubChem (CID 135787356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).