(E)-3-(2-chlorophenyl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide

C23H19ClFN3O3 — CID 26275004

About (E)-3-(2-chlorophenyl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 26275004) has the molecular formula C23H19ClFN3O3 and a molecular weight of 439.87 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 26275004
• Molecular Formula: C23H19ClFN3O3
• Molecular Weight: 439.87 g/mol
• Exact Mass: 439.11
• IUPAC Name: (E)-3-(2-chlorophenyl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: COc1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)/C=C/c2ccccc2Cl)C3)nn1
• InChI: InChI=1S/C23H19ClFN3O3/c1-30-22-9-7-20(27-28-22)18-12-16(25)10-15-11-17(31-23(15)18)13-26-21(29)8-6-14-4-2-3-5-19(14)24/h2-10,12,17H,11,13H2,1H3,(H,26,29)/b8-6+/t17-/m0/s1
• InChIKey: JIYJZKGLVUDPQK-JKNJVXJCSA-N
• XLogP: 4.08
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.87
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 26275004) is (E)-3-(2-chlorophenyl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is COc1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)/C=C/c2ccccc2Cl)C3)nn1.

What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The InChIKey is JIYJZKGLVUDPQK-JKNJVXJCSA-N. The full InChI is InChI=1S/C23H19ClFN3O3/c1-30-22-9-7-20(27-28-22)18-12-16(25)10-15-11-17(31-23(15)18)13-26-21(29)8-6-14-4-2-3-5-19(14)24/h2-10,12,17H,11,13H2,1H3,(H,26,29)/b8-6+/t17-/m0/s1.

What are the key properties of (E)-3-(2-chlorophenyl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

(E)-3-(2-chlorophenyl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 439.87 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 26275004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).