4-[4-[2-(4-fluorophenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C25H20F4N2O4 — CID 10163297

IUPAC4-[4-[2-(4-fluorophenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12CCC(CCOc3ccc(F)cc3)(O1)C1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C12
InChIInChI=1S/C25H20F4N2O4/c1-23-8-9-24(35-23,10-11-34-17-6-3-15(26)4-7-17)20-19(23)21(32)31(22(20)33)16-5-2-14(13-30)18(12-16)25(27,28)29/h2-7,12,19-20H,8-11H2,1H3
InChIKeyBHGGNKWDSHSORY-UHFFFAOYSA-N
MW488.44 g/mol
LogP4.61
Rot. Bonds5

About 4-[4-[2-(4-fluorophenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[2-(4-fluorophenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 10163297) has the molecular formula C25H20F4N2O4 and a molecular weight of 488.44 g/mol. Its IUPAC name is 4-[4-[2-(4-fluorophenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-fluorophenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID10163297
Molecular FormulaC25H20F4N2O4
Molecular Weight488.44 g/mol
Exact Mass488.14
IUPAC Name4-[4-[2-(4-fluorophenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12CCC(CCOc3ccc(F)cc3)(O1)C1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C12
InChIInChI=1S/C25H20F4N2O4/c1-23-8-9-24(35-23,10-11-34-17-6-3-15(26)4-7-17)20-19(23)21(32)31(22(20)33)16-5-2-14(13-30)18(12-16)25(27,28)29/h2-7,12,19-20H,8-11H2,1H3
InChIKeyBHGGNKWDSHSORY-UHFFFAOYSA-N
XLogP4.61
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[4-[2-(4-fluorophenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-fluorophenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[2-(4-fluorophenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 10163297) is 4-[4-[2-(4-fluorophenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[2-(4-fluorophenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[2-(4-fluorophenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CC12CCC(CCOc3ccc(F)cc3)(O1)C1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C12.
What is the InChIKey of 4-[4-[2-(4-fluorophenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is BHGGNKWDSHSORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N2O4/c1-23-8-9-24(35-23,10-11-34-17-6-3-15(26)4-7-17)20-19(23)21(32)31(22(20)33)16-5-2-14(13-30)18(12-16)25(27,28)29/h2-7,12,19-20H,8-11H2,1H3.
What are the key properties of 4-[4-[2-(4-fluorophenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-[2-(4-fluorophenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 488.44 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-fluorophenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 10163297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).