1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethylpyrrole-2,5-dione;3,4-dimethyl-1-[[5-methyl-6-[3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]pyrrole-2,5-dione;5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]hept-2-ene

C52H58F18N2O4 — CID 161426173

IUPAC1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethylpyrrole-2,5-dione;3,4-dimethyl-1-[[5-methyl-6-[3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]pyrrole-2,5-dione;5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]hept-2-ene
SMILESCC1=C(C)C(=O)N(CC2CC3C=CC2C3)C1=O.CC1=C(C)C(=O)N(CC2CC3CC2C(C2C4CC(C2C)C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C4)C3C)C1=O.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CC2C=CC1C2
InChIInChI=1S/C27H32F9NO2.C14H17NO2.C11H9F9/c1-10-11(2)23(39)37(22(10)38)9-16-5-14-6-18(16)21(12(14)3)20-13(4)17-7-15(20)8-19(17)24(28,29)25(30,31)26(32,33)27(34,35)36;1-8-9(2)14(17)15(13(8)16)7-12-6-10-3-4-11(12)5-10;12-8(13,7-4-5-1-2-6(7)3-5)9(14,15)10(16,17)11(18,19)20/h12-21H,5-9H2,1-4H3;3-4,10-12H,5-7H2,1-2H3;1-2,5-7H,3-4H2
InChIKeyVXJRUBICIFXYCL-UHFFFAOYSA-N
MW1117.01 g/mol
LogP13.55
Rot. Bonds11

About 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethylpyrrole-2,5-dione;3,4-dimethyl-1-[[5-methyl-6-[3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]pyrrole-2,5-dione;5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]hept-2-ene

1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethylpyrrole-2,5-dione;3,4-dimethyl-1-[[5-methyl-6-[3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]pyrrole-2,5-dione;5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 161426173) has the molecular formula C52H58F18N2O4 and a molecular weight of 1117.01 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethylpyrrole-2,5-dione;3,4-dimethyl-1-[[5-methyl-6-[3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]pyrrole-2,5-dione;5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethylpyrrole-2,5-dione;3,4-dimethyl-1-[[5-methyl-6-[3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]pyrrole-2,5-dione;5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]hept-2-ene
PubChem CID161426173
Molecular FormulaC52H58F18N2O4
Molecular Weight1117.01 g/mol
Exact Mass1116.41
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethylpyrrole-2,5-dione;3,4-dimethyl-1-[[5-methyl-6-[3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]pyrrole-2,5-dione;5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]hept-2-ene
SMILESCC1=C(C)C(=O)N(CC2CC3C=CC2C3)C1=O.CC1=C(C)C(=O)N(CC2CC3CC2C(C2C4CC(C2C)C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C4)C3C)C1=O.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CC2C=CC1C2
InChIInChI=1S/C27H32F9NO2.C14H17NO2.C11H9F9/c1-10-11(2)23(39)37(22(10)38)9-16-5-14-6-18(16)21(12(14)3)20-13(4)17-7-15(20)8-19(17)24(28,29)25(30,31)26(32,33)27(34,35)36;1-8-9(2)14(17)15(13(8)16)7-12-6-10-3-4-11(12)5-10;12-8(13,7-4-5-1-2-6(7)3-5)9(14,15)10(16,17)11(18,19)20/h12-21H,5-9H2,1-4H3;3-4,10-12H,5-7H2,1-2H3;1-2,5-7H,3-4H2
InChIKeyVXJRUBICIFXYCL-UHFFFAOYSA-N
XLogP13.55
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.01
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethylpyrrole-2,5-dione;3,4-dimethyl-1-[[5-methyl-6-[3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]pyrrole-2,5-dione;5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]hept-2-ene with MolForge

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Related Compounds

5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)bicyclo[2.2.1]hept-2-ene
CID 14024089
2-bicyclo[2.2.1]hept-5-enylmethanamine;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethylpyrrole-2,5-dione;deuterium monohydride;3,4-dimethylfuran-2,5-dione
CID 157283959
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1-trifluoromethanesulfonamide;tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;tert-butyl 6-methyl-5-[3-methyl-6-[(trifluoromethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;methane
CID 159845507
1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethyl-5-methylidenepyrrol-2-one
CID 166912506
1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,4-dimethylpyrrole-2,5-dione;1-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-3,4-dimethylpyrrole-2,5-dione;2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)oxirane;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethylpyrrole-2,5-dione;1-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-3,4-dimethylpyrrole-2,5-dione;5-cyclopropylbicyclo[2.2.1]hept-2-ene;5-(7-cyclopropylheptyl)bicyclo[2.2.1]hept-2-ene
CID 158856340
1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 164875371
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methyl-4-[6-(4-prop-1-en-2-ylphenyl)-2-bicyclo[2.2.1]hept-2-enyl]pyrrole-2,5-dione
CID 146533179
1-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,4-dimethyl-2H-pyrrol-5-one
CID 155351259
CID 159805052
CID 159805052
3-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 126830697
2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4,5-dimethylcyclopent-4-ene-1,3-dione
CID 118400317
tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 23520742

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethylpyrrole-2,5-dione;3,4-dimethyl-1-[[5-methyl-6-[3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]pyrrole-2,5-dione;5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethylpyrrole-2,5-dione;3,4-dimethyl-1-[[5-methyl-6-[3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]pyrrole-2,5-dione;5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]hept-2-ene (CID 161426173) is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethylpyrrole-2,5-dione;3,4-dimethyl-1-[[5-methyl-6-[3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]pyrrole-2,5-dione;5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethylpyrrole-2,5-dione;3,4-dimethyl-1-[[5-methyl-6-[3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]pyrrole-2,5-dione;5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethylpyrrole-2,5-dione;3,4-dimethyl-1-[[5-methyl-6-[3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]pyrrole-2,5-dione;5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]hept-2-ene is CC1=C(C)C(=O)N(CC2CC3C=CC2C3)C1=O.CC1=C(C)C(=O)N(CC2CC3CC2C(C2C4CC(C2C)C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C4)C3C)C1=O.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethylpyrrole-2,5-dione;3,4-dimethyl-1-[[5-methyl-6-[3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]pyrrole-2,5-dione;5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is VXJRUBICIFXYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F9NO2.C14H17NO2.C11H9F9/c1-10-11(2)23(39)37(22(10)38)9-16-5-14-6-18(16)21(12(14)3)20-13(4)17-7-15(20)8-19(17)24(28,29)25(30,31)26(32,33)27(34,35)36;1-8-9(2)14(17)15(13(8)16)7-12-6-10-3-4-11(12)5-10;12-8(13,7-4-5-1-2-6(7)3-5)9(14,15)10(16,17)11(18,19)20/h12-21H,5-9H2,1-4H3;3-4,10-12H,5-7H2,1-2H3;1-2,5-7H,3-4H2.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethylpyrrole-2,5-dione;3,4-dimethyl-1-[[5-methyl-6-[3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]pyrrole-2,5-dione;5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]hept-2-ene?
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethylpyrrole-2,5-dione;3,4-dimethyl-1-[[5-methyl-6-[3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]pyrrole-2,5-dione;5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 1117.01 g/mol, XLogP of 13.55, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethylpyrrole-2,5-dione;3,4-dimethyl-1-[[5-methyl-6-[3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]pyrrole-2,5-dione;5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 161426173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).