4-[(2S,3R)-5-(2-fluoro-3-pyridinyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol

C20H16FNO3 — CID 162671220

IUPAC4-[(2S,3R)-5-(2-fluoro-3-pyridinyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol
SMILESOC[C@H]1c2cc(-c3cccnc3F)ccc2O[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C20H16FNO3/c21-20-15(2-1-9-22-20)13-5-8-18-16(10-13)17(11-23)19(25-18)12-3-6-14(24)7-4-12/h1-10,17,19,23-24H,11H2/t17-,19+/m0/s1
InChIKeyQGDIBSLPXPGTEI-PKOBYXMFSA-N
MW337.35 g/mol
LogP3.80
Rot. Bonds3

About 4-[(2S,3R)-5-(2-fluoro-3-pyridinyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol

4-[(2S,3R)-5-(2-fluoro-3-pyridinyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol (PubChem CID 162671220) has the molecular formula C20H16FNO3 and a molecular weight of 337.35 g/mol. Its IUPAC name is 4-[(2S,3R)-5-(2-fluoro-3-pyridinyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol.

Molecular Properties

Compound Name4-[(2S,3R)-5-(2-fluoro-3-pyridinyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol
PubChem CID162671220
Molecular FormulaC20H16FNO3
Molecular Weight337.35 g/mol
Exact Mass337.11
IUPAC Name4-[(2S,3R)-5-(2-fluoro-3-pyridinyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol
SMILESOC[C@H]1c2cc(-c3cccnc3F)ccc2O[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C20H16FNO3/c21-20-15(2-1-9-22-20)13-5-8-18-16(10-13)17(11-23)19(25-18)12-3-6-14(24)7-4-12/h1-10,17,19,23-24H,11H2/t17-,19+/m0/s1
InChIKeyQGDIBSLPXPGTEI-PKOBYXMFSA-N
XLogP3.80
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[(2S,3R)-5-(2-fluoro-3-pyridinyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]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 4-[(2S,3R)-5-(2-fluoro-3-pyridinyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol?
The IUPAC name of 4-[(2S,3R)-5-(2-fluoro-3-pyridinyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol (CID 162671220) is 4-[(2S,3R)-5-(2-fluoro-3-pyridinyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol.
What is the SMILES notation for 4-[(2S,3R)-5-(2-fluoro-3-pyridinyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol?
The canonical SMILES for 4-[(2S,3R)-5-(2-fluoro-3-pyridinyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol is OC[C@H]1c2cc(-c3cccnc3F)ccc2O[C@@H]1c1ccc(O)cc1.
What is the InChIKey of 4-[(2S,3R)-5-(2-fluoro-3-pyridinyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol?
The InChIKey is QGDIBSLPXPGTEI-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H16FNO3/c21-20-15(2-1-9-22-20)13-5-8-18-16(10-13)17(11-23)19(25-18)12-3-6-14(24)7-4-12/h1-10,17,19,23-24H,11H2/t17-,19+/m0/s1.
What are the key properties of 4-[(2S,3R)-5-(2-fluoro-3-pyridinyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol?
4-[(2S,3R)-5-(2-fluoro-3-pyridinyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol has a molecular weight of 337.35 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-5-(2-fluoro-3-pyridinyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol is sourced from PubChem (CID 162671220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).