methyl 4-[2-[(3aR,4R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate

C27H23F3N2O6 — CID 68906156

About methyl 4-[2-[(3aR,4R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate

methyl 4-[2-[(3aR,4R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate (PubChem CID 68906156) has the molecular formula C27H23F3N2O6 and a molecular weight of 528.48 g/mol. Its IUPAC name is methyl 4-[2-[(3aR,4R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[(3aR,4R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate
• PubChem CID: 68906156
• Molecular Formula: C27H23F3N2O6
• Molecular Weight: 528.48 g/mol
• Exact Mass: 528.15
• IUPAC Name: methyl 4-[2-[(3aR,4R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate
• SMILES: COC(=O)c1ccc(OCC[C@@]23CC[C@@](C)(O2)[C@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@H]23)cc1
• InChI: InChI=1S/C27H23F3N2O6/c1-25-9-10-26(38-25,11-12-37-18-7-4-15(5-8-18)24(35)36-2)21-20(25)22(33)32(23(21)34)17-6-3-16(14-31)19(13-17)27(28,29)30/h3-8,13,20-21H,9-12H2,1-2H3/t20-,21+,25-,26-/m1/s1
• InChIKey: JYYDTAXYRDHHGD-WSAILGMDSA-N
• XLogP: 4.26
• TPSA: 105.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3aR,4R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate?

The IUPAC name of methyl 4-[2-[(3aR,4R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate (CID 68906156) is methyl 4-[2-[(3aR,4R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate.

What is the SMILES notation for methyl 4-[2-[(3aR,4R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate?

The canonical SMILES for methyl 4-[2-[(3aR,4R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate is COC(=O)c1ccc(OCC[C@@]23CC[C@@](C)(O2)[C@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@H]23)cc1.

What is the InChIKey of methyl 4-[2-[(3aR,4R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate?

The InChIKey is JYYDTAXYRDHHGD-WSAILGMDSA-N. The full InChI is InChI=1S/C27H23F3N2O6/c1-25-9-10-26(38-25,11-12-37-18-7-4-15(5-8-18)24(35)36-2)21-20(25)22(33)32(23(21)34)17-6-3-16(14-31)19(13-17)27(28,29)30/h3-8,13,20-21H,9-12H2,1-2H3/t20-,21+,25-,26-/m1/s1.

What are the key properties of methyl 4-[2-[(3aR,4R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate?

methyl 4-[2-[(3aR,4R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate has a molecular weight of 528.48 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[(3aR,4R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate is sourced from PubChem (CID 68906156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).