methane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione

C91H65F20NO20 — CID 159098384

IUPACmethane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESC.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccccc1.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C19H14F4O4.3C18H12F4O4.C17H11F4NO4.CH4/c1-11-2-4-12(5-3-11)14(24)7-8-15(25)13-6-9-16-17(10-13)27-19(22,23)18(20,21)26-16;3*19-17(20)18(21,22)26-16-10-12(6-9-15(16)25-17)14(24)8-7-13(23)11-4-2-1-3-5-11;18-16(19)17(20,21)26-15-9-10(4-7-14(15)25-16)12(23)5-6-13(24)11-3-1-2-8-22-11;/h2-6,9-10H,7-8H2,1H3;3*1-6,9-10H,7-8H2;1-4,7-9H,5-6H2;1H4
InChIKeyKCYOTZCLJNSAKQ-UHFFFAOYSA-N
MW1872.47 g/mol
LogP22.79
Rot. Bonds25

About methane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione

methane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (PubChem CID 159098384) has the molecular formula C91H65F20NO20 and a molecular weight of 1872.47 g/mol. Its IUPAC name is methane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Namemethane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
PubChem CID159098384
Molecular FormulaC91H65F20NO20
Molecular Weight1872.47 g/mol
Exact Mass1871.38
IUPAC Namemethane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESC.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccccc1.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C19H14F4O4.3C18H12F4O4.C17H11F4NO4.CH4/c1-11-2-4-12(5-3-11)14(24)7-8-15(25)13-6-9-16-17(10-13)27-19(22,23)18(20,21)26-16;3*19-17(20)18(21,22)26-16-10-12(6-9-15(16)25-17)14(24)8-7-13(23)11-4-2-1-3-5-11;18-16(19)17(20,21)26-15-9-10(4-7-14(15)25-16)12(23)5-6-13(24)11-3-1-2-8-22-11;/h2-6,9-10H,7-8H2,1H3;3*1-6,9-10H,7-8H2;1-4,7-9H,5-6H2;1H4
InChIKeyKCYOTZCLJNSAKQ-UHFFFAOYSA-N
XLogP22.79
TPSA275.89 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001872.47
LogP ≤ 522.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze methane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione with MolForge

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Related Compounds

[4-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-(5-methyl-2-pyridinyl)methanone
CID 44282743
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione
CID 90354402
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]butane-1,4-dione
CID 90354631
Wnt pathway activator 2
CID 56833973
1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-3-(pyridin-2-yl)propane-1,3-dione
CID 56840384
[4-[4-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-[5-(4-pentylcyclohexyl)-2-pyridinyl]methanone
CID 58383762
(4-Benzyloxy-3-methoxy-phenyl)-(2-trifluoromethyl-pyridin-3-yl)-methanone
CID 67037150
1-Pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 78321656
1-Pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 78322273
1-Pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 90363467
1-(3-Hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]butane-1,4-dione
CID 90363841
1-(2-Hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]butane-1,4-dione
CID 90363847

Frequently Asked Questions

What is the IUPAC name of methane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The IUPAC name of methane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (CID 159098384) is methane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione.
What is the SMILES notation for methane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The canonical SMILES for methane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione is C.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccccc1.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of methane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The InChIKey is KCYOTZCLJNSAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4O4.3C18H12F4O4.C17H11F4NO4.CH4/c1-11-2-4-12(5-3-11)14(24)7-8-15(25)13-6-9-16-17(10-13)27-19(22,23)18(20,21)26-16;3*19-17(20)18(21,22)26-16-10-12(6-9-15(16)25-17)14(24)8-7-13(23)11-4-2-1-3-5-11;18-16(19)17(20,21)26-15-9-10(4-7-14(15)25-16)12(23)5-6-13(24)11-3-1-2-8-22-11;/h2-6,9-10H,7-8H2,1H3;3*1-6,9-10H,7-8H2;1-4,7-9H,5-6H2;1H4.
What are the key properties of methane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
methane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione has a molecular weight of 1872.47 g/mol, XLogP of 22.79, 25 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione is sourced from PubChem (CID 159098384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).