methyl (E)-2-[2-[[7-(1,1-difluoroethyl)-3-(trifluoromethyl)quinoxalin-2-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C23H19F5N2O4 — CID 163805869

About methyl (E)-2-[2-[[7-(1,1-difluoroethyl)-3-(trifluoromethyl)quinoxalin-2-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[7-(1,1-difluoroethyl)-3-(trifluoromethyl)quinoxalin-2-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 163805869) has the molecular formula C23H19F5N2O4 and a molecular weight of 482.41 g/mol. Its IUPAC name is methyl (E)-2-[2-[[7-(1,1-difluoroethyl)-3-(trifluoromethyl)quinoxalin-2-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[2-[[7-(1,1-difluoroethyl)-3-(trifluoromethyl)quinoxalin-2-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• PubChem CID: 163805869
• Molecular Formula: C23H19F5N2O4
• Molecular Weight: 482.41 g/mol
• Exact Mass: 482.13
• IUPAC Name: methyl (E)-2-[2-[[7-(1,1-difluoroethyl)-3-(trifluoromethyl)quinoxalin-2-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• SMILES: CO/C=C(/C(=O)OC)c1ccccc1COc1nc2cc(C(C)(F)F)ccc2nc1C(F)(F)F
• InChI: InChI=1S/C23H19F5N2O4/c1-22(24,25)14-8-9-17-18(10-14)30-20(19(29-17)23(26,27)28)34-11-13-6-4-5-7-15(13)16(12-32-2)21(31)33-3/h4-10,12H,11H2,1-3H3/b16-12+
• InChIKey: NIZPAEQVCFGXLH-FOWTUZBSSA-N
• XLogP: 5.50
• TPSA: 70.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.41
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[7-(1,1-difluoroethyl)-3-(trifluoromethyl)quinoxalin-2-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl (E)-2-[2-[[7-(1,1-difluoroethyl)-3-(trifluoromethyl)quinoxalin-2-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 163805869) is methyl (E)-2-[2-[[7-(1,1-difluoroethyl)-3-(trifluoromethyl)quinoxalin-2-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

What is the SMILES notation for methyl (E)-2-[2-[[7-(1,1-difluoroethyl)-3-(trifluoromethyl)quinoxalin-2-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The canonical SMILES for methyl (E)-2-[2-[[7-(1,1-difluoroethyl)-3-(trifluoromethyl)quinoxalin-2-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1nc2cc(C(C)(F)F)ccc2nc1C(F)(F)F.

What is the InChIKey of methyl (E)-2-[2-[[7-(1,1-difluoroethyl)-3-(trifluoromethyl)quinoxalin-2-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The InChIKey is NIZPAEQVCFGXLH-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H19F5N2O4/c1-22(24,25)14-8-9-17-18(10-14)30-20(19(29-17)23(26,27)28)34-11-13-6-4-5-7-15(13)16(12-32-2)21(31)33-3/h4-10,12H,11H2,1-3H3/b16-12+.

What are the key properties of methyl (E)-2-[2-[[7-(1,1-difluoroethyl)-3-(trifluoromethyl)quinoxalin-2-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

methyl (E)-2-[2-[[7-(1,1-difluoroethyl)-3-(trifluoromethyl)quinoxalin-2-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 482.41 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[2-[[7-(1,1-difluoroethyl)-3-(trifluoromethyl)quinoxalin-2-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 163805869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).