3-methyl-1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;1-[(2-methylpropan-2-yl)oxy]benzotriazole;1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;3-[(2-methylpropan-2-yl)oxy]triazolo[4,5-b]pyridine;1,2,3,4,5-pentafluoro-6-[(2-methylpropan-2-yl)oxy]benzene

C46H62F5N9O9 — CID 161053173

IUPAC3-methyl-1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;1-[(2-methylpropan-2-yl)oxy]benzotriazole;1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;3-[(2-methylpropan-2-yl)oxy]triazolo[4,5-b]pyridine;1,2,3,4,5-pentafluoro-6-[(2-methylpropan-2-yl)oxy]benzene
SMILESCC(C)(C)ON1C(=O)CCC1=O.CC(C)(C)Oc1c(F)c(F)c(F)c(F)c1F.CC(C)(C)On1nnc2ccccc21.CC(C)(C)On1nnc2cccnc21.CC1CC(=O)N(OC(C)(C)C)C1=O
InChIInChI=1S/C10H9F5O.C10H13N3O.C9H12N4O.C9H15NO3.C8H13NO3/c1-10(2,3)16-9-7(14)5(12)4(11)6(13)8(9)15;1-10(2,3)14-13-9-7-5-4-6-8(9)11-12-13;1-9(2,3)14-13-8-7(11-12-13)5-4-6-10-8;1-6-5-7(11)10(8(6)12)13-9(2,3)4;1-8(2,3)12-9-6(10)4-5-7(9)11/h1-3H3;4-7H,1-3H3;4-6H,1-3H3;6H,5H2,1-4H3;4-5H2,1-3H3
InChIKeyUCKCCCGZDKTDKG-UHFFFAOYSA-N
MW980.05 g/mol
LogP8.25
Rot. Bonds5

About 3-methyl-1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;1-[(2-methylpropan-2-yl)oxy]benzotriazole;1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;3-[(2-methylpropan-2-yl)oxy]triazolo[4,5-b]pyridine;1,2,3,4,5-pentafluoro-6-[(2-methylpropan-2-yl)oxy]benzene

3-methyl-1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;1-[(2-methylpropan-2-yl)oxy]benzotriazole;1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;3-[(2-methylpropan-2-yl)oxy]triazolo[4,5-b]pyridine;1,2,3,4,5-pentafluoro-6-[(2-methylpropan-2-yl)oxy]benzene (PubChem CID 161053173) has the molecular formula C46H62F5N9O9 and a molecular weight of 980.05 g/mol. Its IUPAC name is 3-methyl-1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;1-[(2-methylpropan-2-yl)oxy]benzotriazole;1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;3-[(2-methylpropan-2-yl)oxy]triazolo[4,5-b]pyridine;1,2,3,4,5-pentafluoro-6-[(2-methylpropan-2-yl)oxy]benzene.

Molecular Properties

Compound Name3-methyl-1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;1-[(2-methylpropan-2-yl)oxy]benzotriazole;1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;3-[(2-methylpropan-2-yl)oxy]triazolo[4,5-b]pyridine;1,2,3,4,5-pentafluoro-6-[(2-methylpropan-2-yl)oxy]benzene
PubChem CID161053173
Molecular FormulaC46H62F5N9O9
Molecular Weight980.05 g/mol
Exact Mass979.46
IUPAC Name3-methyl-1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;1-[(2-methylpropan-2-yl)oxy]benzotriazole;1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;3-[(2-methylpropan-2-yl)oxy]triazolo[4,5-b]pyridine;1,2,3,4,5-pentafluoro-6-[(2-methylpropan-2-yl)oxy]benzene
SMILESCC(C)(C)ON1C(=O)CCC1=O.CC(C)(C)Oc1c(F)c(F)c(F)c(F)c1F.CC(C)(C)On1nnc2ccccc21.CC(C)(C)On1nnc2cccnc21.CC1CC(=O)N(OC(C)(C)C)C1=O
InChIInChI=1S/C10H9F5O.C10H13N3O.C9H12N4O.C9H15NO3.C8H13NO3/c1-10(2,3)16-9-7(14)5(12)4(11)6(13)8(9)15;1-10(2,3)14-13-9-7-5-4-6-8(9)11-12-13;1-9(2,3)14-13-8-7(11-12-13)5-4-6-10-8;1-6-5-7(11)10(8(6)12)13-9(2,3)4;1-8(2,3)12-9-6(10)4-5-7(9)11/h1-3H3;4-7H,1-3H3;4-6H,1-3H3;6H,5H2,1-4H3;4-5H2,1-3H3
InChIKeyUCKCCCGZDKTDKG-UHFFFAOYSA-N
XLogP8.25
TPSA195.22 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.05
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;1-[(2-methylpropan-2-yl)oxy]benzotriazole;1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;3-[(2-methylpropan-2-yl)oxy]triazolo[4,5-b]pyridine;1,2,3,4,5-pentafluoro-6-[(2-methylpropan-2-yl)oxy]benzene?
The IUPAC name of 3-methyl-1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;1-[(2-methylpropan-2-yl)oxy]benzotriazole;1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;3-[(2-methylpropan-2-yl)oxy]triazolo[4,5-b]pyridine;1,2,3,4,5-pentafluoro-6-[(2-methylpropan-2-yl)oxy]benzene (CID 161053173) is 3-methyl-1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;1-[(2-methylpropan-2-yl)oxy]benzotriazole;1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;3-[(2-methylpropan-2-yl)oxy]triazolo[4,5-b]pyridine;1,2,3,4,5-pentafluoro-6-[(2-methylpropan-2-yl)oxy]benzene.
What is the SMILES notation for 3-methyl-1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;1-[(2-methylpropan-2-yl)oxy]benzotriazole;1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;3-[(2-methylpropan-2-yl)oxy]triazolo[4,5-b]pyridine;1,2,3,4,5-pentafluoro-6-[(2-methylpropan-2-yl)oxy]benzene?
The canonical SMILES for 3-methyl-1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;1-[(2-methylpropan-2-yl)oxy]benzotriazole;1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;3-[(2-methylpropan-2-yl)oxy]triazolo[4,5-b]pyridine;1,2,3,4,5-pentafluoro-6-[(2-methylpropan-2-yl)oxy]benzene is CC(C)(C)ON1C(=O)CCC1=O.CC(C)(C)Oc1c(F)c(F)c(F)c(F)c1F.CC(C)(C)On1nnc2ccccc21.CC(C)(C)On1nnc2cccnc21.CC1CC(=O)N(OC(C)(C)C)C1=O.
What is the InChIKey of 3-methyl-1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;1-[(2-methylpropan-2-yl)oxy]benzotriazole;1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;3-[(2-methylpropan-2-yl)oxy]triazolo[4,5-b]pyridine;1,2,3,4,5-pentafluoro-6-[(2-methylpropan-2-yl)oxy]benzene?
The InChIKey is UCKCCCGZDKTDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F5O.C10H13N3O.C9H12N4O.C9H15NO3.C8H13NO3/c1-10(2,3)16-9-7(14)5(12)4(11)6(13)8(9)15;1-10(2,3)14-13-9-7-5-4-6-8(9)11-12-13;1-9(2,3)14-13-8-7(11-12-13)5-4-6-10-8;1-6-5-7(11)10(8(6)12)13-9(2,3)4;1-8(2,3)12-9-6(10)4-5-7(9)11/h1-3H3;4-7H,1-3H3;4-6H,1-3H3;6H,5H2,1-4H3;4-5H2,1-3H3.
What are the key properties of 3-methyl-1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;1-[(2-methylpropan-2-yl)oxy]benzotriazole;1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;3-[(2-methylpropan-2-yl)oxy]triazolo[4,5-b]pyridine;1,2,3,4,5-pentafluoro-6-[(2-methylpropan-2-yl)oxy]benzene?
3-methyl-1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;1-[(2-methylpropan-2-yl)oxy]benzotriazole;1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;3-[(2-methylpropan-2-yl)oxy]triazolo[4,5-b]pyridine;1,2,3,4,5-pentafluoro-6-[(2-methylpropan-2-yl)oxy]benzene has a molecular weight of 980.05 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;1-[(2-methylpropan-2-yl)oxy]benzotriazole;1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;3-[(2-methylpropan-2-yl)oxy]triazolo[4,5-b]pyridine;1,2,3,4,5-pentafluoro-6-[(2-methylpropan-2-yl)oxy]benzene is sourced from PubChem (CID 161053173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).