methyl 4-[2-[[[(E)-3-[6-(methoxymethyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoate

C28H23F3N2O5 — CID 166912542

About methyl 4-[2-[[[(E)-3-[6-(methoxymethyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoate

methyl 4-[2-[[[(E)-3-[6-(methoxymethyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoate (PubChem CID 166912542) has the molecular formula C28H23F3N2O5 and a molecular weight of 524.50 g/mol. Its IUPAC name is methyl 4-[2-[[[(E)-3-[6-(methoxymethyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[[[(E)-3-[6-(methoxymethyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoate
• PubChem CID: 166912542
• Molecular Formula: C28H23F3N2O5
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.16
• IUPAC Name: methyl 4-[2-[[[(E)-3-[6-(methoxymethyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoate
• SMILES: COCc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)OC)cc4)cc(C(F)(F)F)c3o2)cn1
• InChI: InChI=1S/C28H23F3N2O5/c1-36-16-22-9-3-17(14-32-22)4-10-25(34)33-15-23-12-21-11-20(13-24(26(21)38-23)28(29,30)31)18-5-7-19(8-6-18)27(35)37-2/h3-14H,15-16H2,1-2H3,(H,33,34)/b10-4+
• InChIKey: XOIVAVQZHWAKIB-ONNFQVAWSA-N
• XLogP: 5.78
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[[(E)-3-[6-(methoxymethyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoate?

The IUPAC name of methyl 4-[2-[[[(E)-3-[6-(methoxymethyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoate (CID 166912542) is methyl 4-[2-[[[(E)-3-[6-(methoxymethyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoate.

What is the SMILES notation for methyl 4-[2-[[[(E)-3-[6-(methoxymethyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoate?

The canonical SMILES for methyl 4-[2-[[[(E)-3-[6-(methoxymethyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoate is COCc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)OC)cc4)cc(C(F)(F)F)c3o2)cn1.

What is the InChIKey of methyl 4-[2-[[[(E)-3-[6-(methoxymethyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoate?

The InChIKey is XOIVAVQZHWAKIB-ONNFQVAWSA-N. The full InChI is InChI=1S/C28H23F3N2O5/c1-36-16-22-9-3-17(14-32-22)4-10-25(34)33-15-23-12-21-11-20(13-24(26(21)38-23)28(29,30)31)18-5-7-19(8-6-18)27(35)37-2/h3-14H,15-16H2,1-2H3,(H,33,34)/b10-4+.

What are the key properties of methyl 4-[2-[[[(E)-3-[6-(methoxymethyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoate?

methyl 4-[2-[[[(E)-3-[6-(methoxymethyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoate has a molecular weight of 524.50 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[[[(E)-3-[6-(methoxymethyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoate is sourced from PubChem (CID 166912542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).