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

C25H20F3N3O6 — CID 90783421

IUPAC4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-(4-nitrophenoxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]12CC[C@@](CCOc3ccc([N+](=O)[O-])cc3)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H20F3N3O6/c1-23-8-9-24(37-23,10-11-36-17-6-4-15(5-7-17)31(34)35)20-19(23)21(32)30(22(20)33)16-3-2-14(13-29)18(12-16)25(26,27)28/h2-7,12,32-33H,8-11H2,1H3/t23-,24-/m0/s1
InChIKeyKSBMLQDRIVDZMV-ZEQRLZLVSA-N
MW515.44 g/mol
LogP5.39
Rot. Bonds6

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

4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-(4-nitrophenoxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90783421) has the molecular formula C25H20F3N3O6 and a molecular weight of 515.44 g/mol. Its IUPAC name is 4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-(4-nitrophenoxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-(4-nitrophenoxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90783421
Molecular FormulaC25H20F3N3O6
Molecular Weight515.44 g/mol
Exact Mass515.13
IUPAC Name4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-(4-nitrophenoxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]12CC[C@@](CCOc3ccc([N+](=O)[O-])cc3)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H20F3N3O6/c1-23-8-9-24(37-23,10-11-36-17-6-4-15(5-7-17)31(34)35)20-19(23)21(32)30(22(20)33)16-3-2-14(13-29)18(12-16)25(26,27)28/h2-7,12,32-33H,8-11H2,1H3/t23-,24-/m0/s1
InChIKeyKSBMLQDRIVDZMV-ZEQRLZLVSA-N
XLogP5.39
TPSA130.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.44
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-(4-nitrophenoxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-(4-nitrophenoxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 90783421) is 4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-(4-nitrophenoxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-(4-nitrophenoxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-(4-nitrophenoxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@@]12CC[C@@](CCOc3ccc([N+](=O)[O-])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-methyl-7-[2-(4-nitrophenoxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is KSBMLQDRIVDZMV-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H20F3N3O6/c1-23-8-9-24(37-23,10-11-36-17-6-4-15(5-7-17)31(34)35)20-19(23)21(32)30(22(20)33)16-3-2-14(13-29)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-methyl-7-[2-(4-nitrophenoxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-(4-nitrophenoxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 515.44 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-(4-nitrophenoxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90783421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).