2-methoxyethoxymethyl (3aS,4S,7S,7aR)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindole-5-carboxylate

C23H20F4N2O7 — CID 156861358

About 2-methoxyethoxymethyl (3aS,4S,7S,7aR)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindole-5-carboxylate

2-methoxyethoxymethyl (3aS,4S,7S,7aR)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindole-5-carboxylate (PubChem CID 156861358) has the molecular formula C23H20F4N2O7 and a molecular weight of 512.41 g/mol. Its IUPAC name is 2-methoxyethoxymethyl (3aS,4S,7S,7aR)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindole-5-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethoxymethyl (3aS,4S,7S,7aR)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindole-5-carboxylate
• PubChem CID: 156861358
• Molecular Formula: C23H20F4N2O7
• Molecular Weight: 512.41 g/mol
• Exact Mass: 512.12
• IUPAC Name: 2-methoxyethoxymethyl (3aS,4S,7S,7aR)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindole-5-carboxylate
• SMILES: COCCOCOC(=O)C1=C[C@]2(C)O[C@@]1(C)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3F)C(=O)[C@H]12
• InChI: InChI=1S/C23H20F4N2O7/c1-21-8-12(20(32)35-10-34-7-6-33-3)22(2,36-21)16-15(21)18(30)29(19(16)31)13-5-4-11(9-28)14(17(13)24)23(25,26)27/h4-5,8,15-16H,6-7,10H2,1-3H3/t15-,16+,21-,22+/m0/s1
• InChIKey: ZOEUYOIBXOQPGN-VYXDICFBSA-N
• XLogP: 2.47
• TPSA: 115.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.41
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethoxymethyl (3aS,4S,7S,7aR)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindole-5-carboxylate?

The IUPAC name of 2-methoxyethoxymethyl (3aS,4S,7S,7aR)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindole-5-carboxylate (CID 156861358) is 2-methoxyethoxymethyl (3aS,4S,7S,7aR)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindole-5-carboxylate.

What is the SMILES notation for 2-methoxyethoxymethyl (3aS,4S,7S,7aR)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindole-5-carboxylate?

The canonical SMILES for 2-methoxyethoxymethyl (3aS,4S,7S,7aR)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindole-5-carboxylate is COCCOCOC(=O)C1=C[C@]2(C)O[C@@]1(C)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3F)C(=O)[C@H]12.

What is the InChIKey of 2-methoxyethoxymethyl (3aS,4S,7S,7aR)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindole-5-carboxylate?

The InChIKey is ZOEUYOIBXOQPGN-VYXDICFBSA-N. The full InChI is InChI=1S/C23H20F4N2O7/c1-21-8-12(20(32)35-10-34-7-6-33-3)22(2,36-21)16-15(21)18(30)29(19(16)31)13-5-4-11(9-28)14(17(13)24)23(25,26)27/h4-5,8,15-16H,6-7,10H2,1-3H3/t15-,16+,21-,22+/m0/s1.

What are the key properties of 2-methoxyethoxymethyl (3aS,4S,7S,7aR)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindole-5-carboxylate?

2-methoxyethoxymethyl (3aS,4S,7S,7aR)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindole-5-carboxylate has a molecular weight of 512.41 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethoxymethyl (3aS,4S,7S,7aR)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindole-5-carboxylate is sourced from PubChem (CID 156861358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).