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

C26H20F6N2O4 — CID 91007096

IUPAC4-[1,3-dihydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12CCC(CCOc3ccc(C(F)(F)F)cc3)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C26H20F6N2O4/c1-23-8-9-24(38-23,10-11-37-17-6-3-15(4-7-17)25(27,28)29)20-19(23)21(35)34(22(20)36)16-5-2-14(13-33)18(12-16)26(30,31)32/h2-7,12,35-36H,8-11H2,1H3
InChIKeyYOLTUFMFEJILHM-UHFFFAOYSA-N
MW538.44 g/mol
LogP6.50
Rot. Bonds5

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

4-[1,3-dihydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 91007096) has the molecular formula C26H20F6N2O4 and a molecular weight of 538.44 g/mol. Its IUPAC name is 4-[1,3-dihydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1,3-dihydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID91007096
Molecular FormulaC26H20F6N2O4
Molecular Weight538.44 g/mol
Exact Mass538.13
IUPAC Name4-[1,3-dihydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12CCC(CCOc3ccc(C(F)(F)F)cc3)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C26H20F6N2O4/c1-23-8-9-24(38-23,10-11-37-17-6-3-15(4-7-17)25(27,28)29)20-19(23)21(35)34(22(20)36)16-5-2-14(13-33)18(12-16)26(30,31)32/h2-7,12,35-36H,8-11H2,1H3
InChIKeyYOLTUFMFEJILHM-UHFFFAOYSA-N
XLogP6.50
TPSA87.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.44
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-dihydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1,3-dihydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 91007096) is 4-[1,3-dihydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1,3-dihydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1,3-dihydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CC12CCC(CCOc3ccc(C(F)(F)F)cc3)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[1,3-dihydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is YOLTUFMFEJILHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N2O4/c1-23-8-9-24(38-23,10-11-37-17-6-3-15(4-7-17)25(27,28)29)20-19(23)21(35)34(22(20)36)16-5-2-14(13-33)18(12-16)26(30,31)32/h2-7,12,35-36H,8-11H2,1H3.
What are the key properties of 4-[1,3-dihydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[1,3-dihydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 538.44 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-dihydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91007096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).