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

C27H25F3N2O5 — CID 90858651

IUPAC4-[(4S,7S)-4-[2-(4-ethoxyphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCOc1ccc(OCC[C@]23CC[C@](C)(O2)c2c3c(O)n(-c3ccc(C#N)c(C(F)(F)F)c3)c2O)cc1
InChIInChI=1S/C27H25F3N2O5/c1-3-35-18-6-8-19(9-7-18)36-13-12-26-11-10-25(2,37-26)21-22(26)24(34)32(23(21)33)17-5-4-16(15-31)20(14-17)27(28,29)30/h4-9,14,33-34H,3,10-13H2,1-2H3/t25-,26-/m0/s1
InChIKeyMZQNBUIPMIFRDI-UIOOFZCWSA-N
MW514.50 g/mol
LogP5.88
Rot. Bonds7

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

4-[(4S,7S)-4-[2-(4-ethoxyphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90858651) has the molecular formula C27H25F3N2O5 and a molecular weight of 514.50 g/mol. Its IUPAC name is 4-[(4S,7S)-4-[2-(4-ethoxyphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4S,7S)-4-[2-(4-ethoxyphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90858651
Molecular FormulaC27H25F3N2O5
Molecular Weight514.50 g/mol
Exact Mass514.17
IUPAC Name4-[(4S,7S)-4-[2-(4-ethoxyphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCOc1ccc(OCC[C@]23CC[C@](C)(O2)c2c3c(O)n(-c3ccc(C#N)c(C(F)(F)F)c3)c2O)cc1
InChIInChI=1S/C27H25F3N2O5/c1-3-35-18-6-8-19(9-7-18)36-13-12-26-11-10-25(2,37-26)21-22(26)24(34)32(23(21)33)17-5-4-16(15-31)20(14-17)27(28,29)30/h4-9,14,33-34H,3,10-13H2,1-2H3/t25-,26-/m0/s1
InChIKeyMZQNBUIPMIFRDI-UIOOFZCWSA-N
XLogP5.88
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S,7S)-4-[2-(4-ethoxyphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4S,7S)-4-[2-(4-ethoxyphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 90858651) is 4-[(4S,7S)-4-[2-(4-ethoxyphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4S,7S)-4-[2-(4-ethoxyphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4S,7S)-4-[2-(4-ethoxyphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CCOc1ccc(OCC[C@]23CC[C@](C)(O2)c2c3c(O)n(-c3ccc(C#N)c(C(F)(F)F)c3)c2O)cc1.
What is the InChIKey of 4-[(4S,7S)-4-[2-(4-ethoxyphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MZQNBUIPMIFRDI-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H25F3N2O5/c1-3-35-18-6-8-19(9-7-18)36-13-12-26-11-10-25(2,37-26)21-22(26)24(34)32(23(21)33)17-5-4-16(15-31)20(14-17)27(28,29)30/h4-9,14,33-34H,3,10-13H2,1-2H3/t25-,26-/m0/s1.
What are the key properties of 4-[(4S,7S)-4-[2-(4-ethoxyphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4S,7S)-4-[2-(4-ethoxyphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 514.50 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,7S)-4-[2-(4-ethoxyphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90858651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).