(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide

C22H22ClN3O3 — CID 9399848

About (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide

(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide (PubChem CID 9399848) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide
• PubChem CID: 9399848
• Molecular Formula: C22H22ClN3O3
• Molecular Weight: 411.89 g/mol
• Exact Mass: 411.13
• IUPAC Name: (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide
• SMILES: CCOc1cc2c(cc1CNC(=O)/C=C/c1c(Cl)nc3ccccn13)O[C@@H](C)C2
• InChI: InChI=1S/C22H22ClN3O3/c1-3-28-18-11-15-10-14(2)29-19(15)12-16(18)13-24-21(27)8-7-17-22(23)25-20-6-4-5-9-26(17)20/h4-9,11-12,14H,3,10,13H2,1-2H3,(H,24,27)/b8-7+/t14-/m0/s1
• InChIKey: DONFLIZIWYKQSF-NPQIQWPPSA-N
• XLogP: 4.04
• TPSA: 64.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.89
LogP ≤ 5	4.04
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-chloroimidazo[1,2-a]pyridin-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide (CID 9399848) is (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide is CCOc1cc2c(cc1CNC(=O)/C=C/c1c(Cl)nc3ccccn13)O[C@@H](C)C2.

What is the InChIKey of (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide?

The InChIKey is DONFLIZIWYKQSF-NPQIQWPPSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-3-28-18-11-15-10-14(2)29-19(15)12-16(18)13-24-21(27)8-7-17-22(23)25-20-6-4-5-9-26(17)20/h4-9,11-12,14H,3,10,13H2,1-2H3,(H,24,27)/b8-7+/t14-/m0/s1.

What are the key properties of (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide?

(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide has a molecular weight of 411.89 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide is sourced from PubChem (CID 9399848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).