2-[6-(3-ethenyl-2,5-dihydroxy-4-methylpyrrol-1-yl)-2,2,3,3,4,4,5,5-octafluorohexyl]isoindole-1,3-dione

C21H16F8N2O4 — CID 123411410

IUPAC2-[6-(3-ethenyl-2,5-dihydroxy-4-methylpyrrol-1-yl)-2,2,3,3,4,4,5,5-octafluorohexyl]isoindole-1,3-dione
SMILESC=Cc1c(C)c(O)n(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CN2C(=O)c3ccccc3C2=O)c1O
InChIInChI=1S/C21H16F8N2O4/c1-3-11-10(2)14(32)30(15(11)33)8-18(22,23)20(26,27)21(28,29)19(24,25)9-31-16(34)12-6-4-5-7-13(12)17(31)35/h3-7,32-33H,1,8-9H2,2H3
InChIKeyTXOHLKNVSDOIKW-UHFFFAOYSA-N
MW512.35 g/mol
LogP4.69
Rot. Bonds8

About 2-[6-(3-ethenyl-2,5-dihydroxy-4-methylpyrrol-1-yl)-2,2,3,3,4,4,5,5-octafluorohexyl]isoindole-1,3-dione

2-[6-(3-ethenyl-2,5-dihydroxy-4-methylpyrrol-1-yl)-2,2,3,3,4,4,5,5-octafluorohexyl]isoindole-1,3-dione (PubChem CID 123411410) has the molecular formula C21H16F8N2O4 and a molecular weight of 512.35 g/mol. Its IUPAC name is 2-[6-(3-ethenyl-2,5-dihydroxy-4-methylpyrrol-1-yl)-2,2,3,3,4,4,5,5-octafluorohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-(3-ethenyl-2,5-dihydroxy-4-methylpyrrol-1-yl)-2,2,3,3,4,4,5,5-octafluorohexyl]isoindole-1,3-dione
PubChem CID123411410
Molecular FormulaC21H16F8N2O4
Molecular Weight512.35 g/mol
Exact Mass512.10
IUPAC Name2-[6-(3-ethenyl-2,5-dihydroxy-4-methylpyrrol-1-yl)-2,2,3,3,4,4,5,5-octafluorohexyl]isoindole-1,3-dione
SMILESC=Cc1c(C)c(O)n(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CN2C(=O)c3ccccc3C2=O)c1O
InChIInChI=1S/C21H16F8N2O4/c1-3-11-10(2)14(32)30(15(11)33)8-18(22,23)20(26,27)21(28,29)19(24,25)9-31-16(34)12-6-4-5-7-13(12)17(31)35/h3-7,32-33H,1,8-9H2,2H3
InChIKeyTXOHLKNVSDOIKW-UHFFFAOYSA-N
XLogP4.69
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.35
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[1,1,1,3,3,3-Hexafluoro-2-(1-hydroxy-2-methylisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione
CID 91498869
2-[4-(2,5-Dihydroxy-3-methylpyrrol-1-yl)butyl]isoindole-1,3-dione
CID 53710224
(2,5-Dihydroxypyrrol-1-yl) 5-(1,3-dioxoisoindol-2-yl)pentanoate
CID 53915358
2-Heptyl-5,7-dihydroxy-6-methylpyrrolo[3,4-f]isoindole-1,3-dione
CID 91580347
2-(2,5-Dihydroxypyrrol-1-yl)isoindole-1,3-dione
CID 136099047
5,7-Dihydroxy-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3-dione
CID 137452198

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-ethenyl-2,5-dihydroxy-4-methylpyrrol-1-yl)-2,2,3,3,4,4,5,5-octafluorohexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-(3-ethenyl-2,5-dihydroxy-4-methylpyrrol-1-yl)-2,2,3,3,4,4,5,5-octafluorohexyl]isoindole-1,3-dione (CID 123411410) is 2-[6-(3-ethenyl-2,5-dihydroxy-4-methylpyrrol-1-yl)-2,2,3,3,4,4,5,5-octafluorohexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-(3-ethenyl-2,5-dihydroxy-4-methylpyrrol-1-yl)-2,2,3,3,4,4,5,5-octafluorohexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-(3-ethenyl-2,5-dihydroxy-4-methylpyrrol-1-yl)-2,2,3,3,4,4,5,5-octafluorohexyl]isoindole-1,3-dione is C=Cc1c(C)c(O)n(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CN2C(=O)c3ccccc3C2=O)c1O.
What is the InChIKey of 2-[6-(3-ethenyl-2,5-dihydroxy-4-methylpyrrol-1-yl)-2,2,3,3,4,4,5,5-octafluorohexyl]isoindole-1,3-dione?
The InChIKey is TXOHLKNVSDOIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F8N2O4/c1-3-11-10(2)14(32)30(15(11)33)8-18(22,23)20(26,27)21(28,29)19(24,25)9-31-16(34)12-6-4-5-7-13(12)17(31)35/h3-7,32-33H,1,8-9H2,2H3.
What are the key properties of 2-[6-(3-ethenyl-2,5-dihydroxy-4-methylpyrrol-1-yl)-2,2,3,3,4,4,5,5-octafluorohexyl]isoindole-1,3-dione?
2-[6-(3-ethenyl-2,5-dihydroxy-4-methylpyrrol-1-yl)-2,2,3,3,4,4,5,5-octafluorohexyl]isoindole-1,3-dione has a molecular weight of 512.35 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-ethenyl-2,5-dihydroxy-4-methylpyrrol-1-yl)-2,2,3,3,4,4,5,5-octafluorohexyl]isoindole-1,3-dione is sourced from PubChem (CID 123411410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).