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]benzoic acid

C26H21F3N2O6 — CID 68537729

About 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]benzoic acid

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]benzoic acid (PubChem CID 68537729) has the molecular formula C26H21F3N2O6 and a molecular weight of 514.46 g/mol. Its IUPAC name is 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]benzoic acid.

Molecular Properties

• Compound Name: 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]benzoic acid
• PubChem CID: 68537729
• Molecular Formula: C26H21F3N2O6
• Molecular Weight: 514.46 g/mol
• Exact Mass: 514.14
• IUPAC Name: 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]benzoic acid
• SMILES: C[C@]12CC[C@](CCOc3ccc(C(=O)O)cc3)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
• InChI: InChI=1S/C26H21F3N2O6/c1-24-8-9-25(37-24,10-11-36-17-6-3-14(4-7-17)23(34)35)20-19(24)21(32)31(22(20)33)16-5-2-15(13-30)18(12-16)26(27,28)29/h2-7,12,19-20H,8-11H2,1H3,(H,34,35)/t19-,20+,24-,25-/m1/s1
• InChIKey: QWMFEOHNAGOVGU-GCYXNMHMSA-N
• XLogP: 4.17
• TPSA: 116.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]benzoic acid?

The IUPAC name of 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]benzoic acid (CID 68537729) is 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]benzoic acid.

What is the SMILES notation for 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]benzoic acid?

The canonical SMILES for 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]benzoic acid is C[C@]12CC[C@](CCOc3ccc(C(=O)O)cc3)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12.

What is the InChIKey of 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]benzoic acid?

The InChIKey is QWMFEOHNAGOVGU-GCYXNMHMSA-N. The full InChI is InChI=1S/C26H21F3N2O6/c1-24-8-9-25(37-24,10-11-36-17-6-3-14(4-7-17)23(34)35)20-19(24)21(32)31(22(20)33)16-5-2-15(13-30)18(12-16)26(27,28)29/h2-7,12,19-20H,8-11H2,1H3,(H,34,35)/t19-,20+,24-,25-/m1/s1.

What are the key properties of 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]benzoic acid?

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]benzoic acid has a molecular weight of 514.46 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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]benzoic acid is sourced from PubChem (CID 68537729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).