4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile

C18H13F3N2O4 — CID 90958949

IUPAC4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC12CC(=O)C(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H13F3N2O4/c1-16-6-11(24)17(2,27-16)13-12(16)14(25)23(15(13)26)9-4-3-8(7-22)10(5-9)18(19,20)21/h3-5,25-26H,6H2,1-2H3
InChIKeyCTAOXPLLEWUJLM-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.21
Rot. Bonds1

About 4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile

4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 90958949) has the molecular formula C18H13F3N2O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is 4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID90958949
Molecular FormulaC18H13F3N2O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Name4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC12CC(=O)C(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H13F3N2O4/c1-16-6-11(24)17(2,27-16)13-12(16)14(25)23(15(13)26)9-4-3-8(7-22)10(5-9)18(19,20)21/h3-5,25-26H,6H2,1-2H3
InChIKeyCTAOXPLLEWUJLM-UHFFFAOYSA-N
XLogP3.21
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[(4S,7S)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91581781
4-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile
CID 91377358
5-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 91424587
4-[(4S,5S,6S,7R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90944588
4-[(4R,5S,7R)-5-amino-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91475024
2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxylic acid
CID 91349983
(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-4,7-dimethyl-6H-4,7-epoxyisoindole-5-carboxylic acid
CID 91064358
2-(trifluoromethyl)-4-[(4S,7S)-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindol-2-yl]benzonitrile
CID 91045445
4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile
CID 91508150
4-[(1R,7S)-9-(benzenesulfonyl)-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91933533
4-[(5R,6R)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90962250
4-[(4R,7R)-4-(2-bromoethyl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90928833

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile (CID 90958949) is 4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile is CC12CC(=O)C(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is CTAOXPLLEWUJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4/c1-16-6-11(24)17(2,27-16)13-12(16)14(25)23(15(13)26)9-4-3-8(7-22)10(5-9)18(19,20)21/h3-5,25-26H,6H2,1-2H3.
What are the key properties of 4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile?
4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 378.31 g/mol, XLogP of 3.21, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90958949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).