4-(4-benzyl-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile

C24H19F3N2O3 — CID 91016250

IUPAC4-(4-benzyl-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC12CCC(Cc3ccccc3)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C24H19F3N2O3/c1-22-9-10-23(32-22,12-14-5-3-2-4-6-14)19-18(22)20(30)29(21(19)31)16-8-7-15(13-28)17(11-16)24(25,26)27/h2-8,11,30-31H,9-10,12H2,1H3
InChIKeyPMBFZBULAJSNRG-UHFFFAOYSA-N
MW440.42 g/mol
LogP5.26
Rot. Bonds3

About 4-(4-benzyl-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile

4-(4-benzyl-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 91016250) has the molecular formula C24H19F3N2O3 and a molecular weight of 440.42 g/mol. Its IUPAC name is 4-(4-benzyl-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4-benzyl-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID91016250
Molecular FormulaC24H19F3N2O3
Molecular Weight440.42 g/mol
Exact Mass440.13
IUPAC Name4-(4-benzyl-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC12CCC(Cc3ccccc3)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C24H19F3N2O3/c1-22-9-10-23(32-22,12-14-5-3-2-4-6-14)19-18(22)20(30)29(21(19)31)16-8-7-15(13-28)17(11-16)24(25,26)27/h2-8,11,30-31H,9-10,12H2,1H3
InChIKeyPMBFZBULAJSNRG-UHFFFAOYSA-N
XLogP5.26
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4-benzyl-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile (CID 91016250) is 4-(4-benzyl-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4-benzyl-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4-benzyl-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile is CC12CCC(Cc3ccccc3)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-(4-benzyl-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is PMBFZBULAJSNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3/c1-22-9-10-23(32-22,12-14-5-3-2-4-6-14)19-18(22)20(30)29(21(19)31)16-8-7-15(13-28)17(11-16)24(25,26)27/h2-8,11,30-31H,9-10,12H2,1H3.
What are the key properties of 4-(4-benzyl-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile?
4-(4-benzyl-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 440.42 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91016250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).