tert-butyl 4-methyl-2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxopentanoate;4-methyl-1-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentane-1,3-dione

C33H32F10N2O10 — CID 161146107

IUPACtert-butyl 4-methyl-2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxopentanoate;4-methyl-1-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentane-1,3-dione
SMILESCC(C)C(=O)C(C(=O)OC(C)(C)C)C(=O)c1ccc(C(F)(F)C(F)(F)F)cc1[N+](=O)[O-].CC(C)C(=O)CC(=O)c1ccc(C(F)(F)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20F5NO6.C14H12F5NO4/c1-9(2)14(26)13(16(28)31-17(3,4)5)15(27)11-7-6-10(8-12(11)25(29)30)18(20,21)19(22,23)24;1-7(2)11(21)6-12(22)9-4-3-8(5-10(9)20(23)24)13(15,16)14(17,18)19/h6-9,13H,1-5H3;3-5,7H,6H2,1-2H3
InChIKeyUOBLTUYBYSJLRC-UHFFFAOYSA-N
MW806.60 g/mol
LogP8.66
Rot. Bonds13

About tert-butyl 4-methyl-2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxopentanoate;4-methyl-1-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentane-1,3-dione

tert-butyl 4-methyl-2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxopentanoate;4-methyl-1-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentane-1,3-dione (PubChem CID 161146107) has the molecular formula C33H32F10N2O10 and a molecular weight of 806.60 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxopentanoate;4-methyl-1-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentane-1,3-dione.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxopentanoate;4-methyl-1-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentane-1,3-dione
PubChem CID161146107
Molecular FormulaC33H32F10N2O10
Molecular Weight806.60 g/mol
Exact Mass806.19
IUPAC Nametert-butyl 4-methyl-2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxopentanoate;4-methyl-1-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentane-1,3-dione
SMILESCC(C)C(=O)C(C(=O)OC(C)(C)C)C(=O)c1ccc(C(F)(F)C(F)(F)F)cc1[N+](=O)[O-].CC(C)C(=O)CC(=O)c1ccc(C(F)(F)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20F5NO6.C14H12F5NO4/c1-9(2)14(26)13(16(28)31-17(3,4)5)15(27)11-7-6-10(8-12(11)25(29)30)18(20,21)19(22,23)24;1-7(2)11(21)6-12(22)9-4-3-8(5-10(9)20(23)24)13(15,16)14(17,18)19/h6-9,13H,1-5H3;3-5,7H,6H2,1-2H3
InChIKeyUOBLTUYBYSJLRC-UHFFFAOYSA-N
XLogP8.66
TPSA180.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.60
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxopentanoate;4-methyl-1-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentane-1,3-dione?
The IUPAC name of tert-butyl 4-methyl-2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxopentanoate;4-methyl-1-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentane-1,3-dione (CID 161146107) is tert-butyl 4-methyl-2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxopentanoate;4-methyl-1-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentane-1,3-dione.
What is the SMILES notation for tert-butyl 4-methyl-2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxopentanoate;4-methyl-1-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentane-1,3-dione?
The canonical SMILES for tert-butyl 4-methyl-2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxopentanoate;4-methyl-1-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentane-1,3-dione is CC(C)C(=O)C(C(=O)OC(C)(C)C)C(=O)c1ccc(C(F)(F)C(F)(F)F)cc1[N+](=O)[O-].CC(C)C(=O)CC(=O)c1ccc(C(F)(F)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-methyl-2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxopentanoate;4-methyl-1-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentane-1,3-dione?
The InChIKey is UOBLTUYBYSJLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F5NO6.C14H12F5NO4/c1-9(2)14(26)13(16(28)31-17(3,4)5)15(27)11-7-6-10(8-12(11)25(29)30)18(20,21)19(22,23)24;1-7(2)11(21)6-12(22)9-4-3-8(5-10(9)20(23)24)13(15,16)14(17,18)19/h6-9,13H,1-5H3;3-5,7H,6H2,1-2H3.
What are the key properties of tert-butyl 4-methyl-2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxopentanoate;4-methyl-1-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentane-1,3-dione?
tert-butyl 4-methyl-2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxopentanoate;4-methyl-1-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentane-1,3-dione has a molecular weight of 806.60 g/mol, XLogP of 8.66, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxopentanoate;4-methyl-1-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentane-1,3-dione is sourced from PubChem (CID 161146107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).