2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]isoindole-1,3-dione

C49H14F40N2O6 — CID 158333128

IUPAC2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc(C(c2ccc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(N3C(=O)c4ccccc4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C49H14F40N2O6/c50-25(34(54,55)36(58,59)38(62,63)40(66,67)42(70,71)44(74,75)48(84,85)86)27(52)96-23-11-9-15(13-21(23)90-29(92)17-5-1-2-6-18(17)30(90)93)33(46(78,79)80,47(81,82)83)16-10-12-24(22(14-16)91-31(94)19-7-3-4-8-20(19)32(91)95)97-28(53)26(51)35(56,57)37(60,61)39(64,65)41(68,69)43(72,73)45(76,77)49(87,88)89/h1-14H
InChIKeyGQGDWKHGPHDJOM-UHFFFAOYSA-N
MW1486.58 g/mol
LogP18.42
Rot. Bonds20

About 2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]isoindole-1,3-dione

2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]isoindole-1,3-dione (PubChem CID 158333128) has the molecular formula C49H14F40N2O6 and a molecular weight of 1486.58 g/mol. Its IUPAC name is 2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]isoindole-1,3-dione
PubChem CID158333128
Molecular FormulaC49H14F40N2O6
Molecular Weight1486.58 g/mol
Exact Mass1486.02
IUPAC Name2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc(C(c2ccc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(N3C(=O)c4ccccc4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C49H14F40N2O6/c50-25(34(54,55)36(58,59)38(62,63)40(66,67)42(70,71)44(74,75)48(84,85)86)27(52)96-23-11-9-15(13-21(23)90-29(92)17-5-1-2-6-18(17)30(90)93)33(46(78,79)80,47(81,82)83)16-10-12-24(22(14-16)91-31(94)19-7-3-4-8-20(19)32(91)95)97-28(53)26(51)35(56,57)37(60,61)39(64,65)41(68,69)43(72,73)45(76,77)49(87,88)89/h1-14H
InChIKeyGQGDWKHGPHDJOM-UHFFFAOYSA-N
XLogP18.42
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001486.58
LogP ≤ 518.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]isoindole-1,3-dione (CID 158333128) is 2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cc(C(c2ccc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(N3C(=O)c4ccccc4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]isoindole-1,3-dione?
The InChIKey is GQGDWKHGPHDJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H14F40N2O6/c50-25(34(54,55)36(58,59)38(62,63)40(66,67)42(70,71)44(74,75)48(84,85)86)27(52)96-23-11-9-15(13-21(23)90-29(92)17-5-1-2-6-18(17)30(90)93)33(46(78,79)80,47(81,82)83)16-10-12-24(22(14-16)91-31(94)19-7-3-4-8-20(19)32(91)95)97-28(53)26(51)35(56,57)37(60,61)39(64,65)41(68,69)43(72,73)45(76,77)49(87,88)89/h1-14H.
What are the key properties of 2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]isoindole-1,3-dione?
2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]isoindole-1,3-dione has a molecular weight of 1486.58 g/mol, XLogP of 18.42, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 158333128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).