4-[(4S,7S)-1,3-dihydroxy-4-[2-(4-iodophenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C25H20F3IN2O4 — CID 91071328

About 4-[(4S,7S)-1,3-dihydroxy-4-[2-(4-iodophenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(4S,7S)-1,3-dihydroxy-4-[2-(4-iodophenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 91071328) has the molecular formula C25H20F3IN2O4 and a molecular weight of 596.34 g/mol. Its IUPAC name is 4-[(4S,7S)-1,3-dihydroxy-4-[2-(4-iodophenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[(4S,7S)-1,3-dihydroxy-4-[2-(4-iodophenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 91071328
• Molecular Formula: C25H20F3IN2O4
• Molecular Weight: 596.34 g/mol
• Exact Mass: 596.04
• IUPAC Name: 4-[(4S,7S)-1,3-dihydroxy-4-[2-(4-iodophenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: C[C@@]12CC[C@@](CCOc3ccc(I)cc3)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
• InChI: InChI=1S/C25H20F3IN2O4/c1-23-8-9-24(35-23,10-11-34-17-6-3-15(29)4-7-17)20-19(23)21(32)31(22(20)33)16-5-2-14(13-30)18(12-16)25(26,27)28/h2-7,12,32-33H,8-11H2,1H3/t23-,24-/m0/s1
• InChIKey: KXMBYQJQSVJPMK-ZEQRLZLVSA-N
• XLogP: 6.09
• TPSA: 87.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.34
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,7S)-1,3-dihydroxy-4-[2-(4-iodophenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[(4S,7S)-1,3-dihydroxy-4-[2-(4-iodophenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 91071328) is 4-[(4S,7S)-1,3-dihydroxy-4-[2-(4-iodophenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[(4S,7S)-1,3-dihydroxy-4-[2-(4-iodophenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[(4S,7S)-1,3-dihydroxy-4-[2-(4-iodophenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@@]12CC[C@@](CCOc3ccc(I)cc3)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.

What is the InChIKey of 4-[(4S,7S)-1,3-dihydroxy-4-[2-(4-iodophenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is KXMBYQJQSVJPMK-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H20F3IN2O4/c1-23-8-9-24(35-23,10-11-34-17-6-3-15(29)4-7-17)20-19(23)21(32)31(22(20)33)16-5-2-14(13-30)18(12-16)25(26,27)28/h2-7,12,32-33H,8-11H2,1H3/t23-,24-/m0/s1.

What are the key properties of 4-[(4S,7S)-1,3-dihydroxy-4-[2-(4-iodophenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

4-[(4S,7S)-1,3-dihydroxy-4-[2-(4-iodophenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 596.34 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S,7S)-1,3-dihydroxy-4-[2-(4-iodophenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91071328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).