tert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate

C19H22F3NO6 — CID 54063808

IUPACtert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate
SMILESCC(C)(C)OC(=O)C(C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)C(C)(C)C
InChIInChI=1S/C19H22F3NO6/c1-17(2,3)15(25)13(16(26)29-18(4,5)6)14(24)11-8-7-10(19(20,21)22)9-12(11)23(27)28/h7-9,13H,1-6H3
InChIKeyMBOJKHRJJWTMOB-UHFFFAOYSA-N
MW417.38 g/mol
LogP4.37
Rot. Bonds5

About tert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate

tert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate (PubChem CID 54063808) has the molecular formula C19H22F3NO6 and a molecular weight of 417.38 g/mol. Its IUPAC name is tert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate
PubChem CID54063808
Molecular FormulaC19H22F3NO6
Molecular Weight417.38 g/mol
Exact Mass417.14
IUPAC Nametert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate
SMILESCC(C)(C)OC(=O)C(C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)C(C)(C)C
InChIInChI=1S/C19H22F3NO6/c1-17(2,3)15(25)13(16(26)29-18(4,5)6)14(24)11-8-7-10(19(20,21)22)9-12(11)23(27)28/h7-9,13H,1-6H3
InChIKeyMBOJKHRJJWTMOB-UHFFFAOYSA-N
XLogP4.37
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

tert-butyl 2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxobutanoate
CID 54059017
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
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
2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate
CID 67600922
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid
CID 67600920
CID 175469139
CID 175469139
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
CID 63198876
N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
CID 95932170
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate?
The IUPAC name of tert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate (CID 54063808) is tert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate.
What is the SMILES notation for tert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate?
The canonical SMILES for tert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate is CC(C)(C)OC(=O)C(C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)C(C)(C)C.
What is the InChIKey of tert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate?
The InChIKey is MBOJKHRJJWTMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO6/c1-17(2,3)15(25)13(16(26)29-18(4,5)6)14(24)11-8-7-10(19(20,21)22)9-12(11)23(27)28/h7-9,13H,1-6H3.
What are the key properties of tert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate?
tert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate has a molecular weight of 417.38 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate is sourced from PubChem (CID 54063808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).