4-(6-fluoro-3-pyridinyl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one

C19H14FNO4 — CID 165394381

IUPAC4-(6-fluoro-3-pyridinyl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4ccc(F)nc4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C19H14FNO4/c1-23-14-6-11-5-12-9-25-19(22)18(12)17(13(11)7-15(14)24-2)10-3-4-16(20)21-8-10/h3-8H,9H2,1-2H3
InChIKeySHTNCUQHWZZPAH-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.73
Rot. Bonds3

About 4-(6-fluoro-3-pyridinyl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one

4-(6-fluoro-3-pyridinyl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one (PubChem CID 165394381) has the molecular formula C19H14FNO4 and a molecular weight of 339.32 g/mol. Its IUPAC name is 4-(6-fluoro-3-pyridinyl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name4-(6-fluoro-3-pyridinyl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
PubChem CID165394381
Molecular FormulaC19H14FNO4
Molecular Weight339.32 g/mol
Exact Mass339.09
IUPAC Name4-(6-fluoro-3-pyridinyl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4ccc(F)nc4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C19H14FNO4/c1-23-14-6-11-5-12-9-25-19(22)18(12)17(13(11)7-15(14)24-2)10-3-4-16(20)21-8-10/h3-8H,9H2,1-2H3
InChIKeySHTNCUQHWZZPAH-UHFFFAOYSA-N
XLogP3.73
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(6-fluoro-3-pyridinyl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one 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-(6-fluoro-3-pyridinyl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 4-(6-fluoro-3-pyridinyl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one (CID 165394381) is 4-(6-fluoro-3-pyridinyl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 4-(6-fluoro-3-pyridinyl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 4-(6-fluoro-3-pyridinyl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one is COc1cc2cc3c(c(-c4ccc(F)nc4)c2cc1OC)C(=O)OC3.
What is the InChIKey of 4-(6-fluoro-3-pyridinyl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is SHTNCUQHWZZPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNO4/c1-23-14-6-11-5-12-9-25-19(22)18(12)17(13(11)7-15(14)24-2)10-3-4-16(20)21-8-10/h3-8H,9H2,1-2H3.
What are the key properties of 4-(6-fluoro-3-pyridinyl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
4-(6-fluoro-3-pyridinyl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 339.32 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-3-pyridinyl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 165394381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).