1-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(3-methylidene-2,5-dioxopyrrolidin-1-yl)phenyl]-3-methylidenepyrrolidine-2,5-dione

C25H11F17N2O5 — CID 139795194

IUPAC1-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(3-methylidene-2,5-dioxopyrrolidin-1-yl)phenyl]-3-methylidenepyrrolidine-2,5-dione
SMILESC=C1CC(=O)N(c2ccc(N3C(=O)CC(=C)C3=O)c(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)c2)C1=O
InChIInChI=1S/C25H11F17N2O5/c1-8-5-13(45)43(17(8)47)10-3-4-11(44-14(46)6-9(2)18(44)48)12(7-10)49-16(27)15(26)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)42/h3-4,7H,1-2,5-6H2
InChIKeyQTYWJPKSTCVZCV-UHFFFAOYSA-N
MW742.34 g/mol
LogP7.19
Rot. Bonds10

About 1-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(3-methylidene-2,5-dioxopyrrolidin-1-yl)phenyl]-3-methylidenepyrrolidine-2,5-dione

1-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(3-methylidene-2,5-dioxopyrrolidin-1-yl)phenyl]-3-methylidenepyrrolidine-2,5-dione (PubChem CID 139795194) has the molecular formula C25H11F17N2O5 and a molecular weight of 742.34 g/mol. Its IUPAC name is 1-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(3-methylidene-2,5-dioxopyrrolidin-1-yl)phenyl]-3-methylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(3-methylidene-2,5-dioxopyrrolidin-1-yl)phenyl]-3-methylidenepyrrolidine-2,5-dione
PubChem CID139795194
Molecular FormulaC25H11F17N2O5
Molecular Weight742.34 g/mol
Exact Mass742.04
IUPAC Name1-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(3-methylidene-2,5-dioxopyrrolidin-1-yl)phenyl]-3-methylidenepyrrolidine-2,5-dione
SMILESC=C1CC(=O)N(c2ccc(N3C(=O)CC(=C)C3=O)c(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)c2)C1=O
InChIInChI=1S/C25H11F17N2O5/c1-8-5-13(45)43(17(8)47)10-3-4-11(44-14(46)6-9(2)18(44)48)12(7-10)49-16(27)15(26)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)42/h3-4,7H,1-2,5-6H2
InChIKeyQTYWJPKSTCVZCV-UHFFFAOYSA-N
XLogP7.19
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.34
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(3-methylidene-2,5-dioxopyrrolidin-1-yl)phenyl]-3-methylidenepyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(3-methylidene-2,5-dioxopyrrolidin-1-yl)phenyl]-3-methylidenepyrrolidine-2,5-dione?
The IUPAC name of 1-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(3-methylidene-2,5-dioxopyrrolidin-1-yl)phenyl]-3-methylidenepyrrolidine-2,5-dione (CID 139795194) is 1-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(3-methylidene-2,5-dioxopyrrolidin-1-yl)phenyl]-3-methylidenepyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(3-methylidene-2,5-dioxopyrrolidin-1-yl)phenyl]-3-methylidenepyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(3-methylidene-2,5-dioxopyrrolidin-1-yl)phenyl]-3-methylidenepyrrolidine-2,5-dione is C=C1CC(=O)N(c2ccc(N3C(=O)CC(=C)C3=O)c(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)c2)C1=O.
What is the InChIKey of 1-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(3-methylidene-2,5-dioxopyrrolidin-1-yl)phenyl]-3-methylidenepyrrolidine-2,5-dione?
The InChIKey is QTYWJPKSTCVZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H11F17N2O5/c1-8-5-13(45)43(17(8)47)10-3-4-11(44-14(46)6-9(2)18(44)48)12(7-10)49-16(27)15(26)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)42/h3-4,7H,1-2,5-6H2.
What are the key properties of 1-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(3-methylidene-2,5-dioxopyrrolidin-1-yl)phenyl]-3-methylidenepyrrolidine-2,5-dione?
1-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(3-methylidene-2,5-dioxopyrrolidin-1-yl)phenyl]-3-methylidenepyrrolidine-2,5-dione has a molecular weight of 742.34 g/mol, XLogP of 7.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(3-methylidene-2,5-dioxopyrrolidin-1-yl)phenyl]-3-methylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 139795194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).