4-[2-ethyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione

C24H24F3NO6 — CID 123204104

IUPAC4-[2-ethyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H24F3NO6/c1-6-13-7-9-15(33-18-10-8-14(24(25,26)27)11-17(18)28(31)32)12-16(13)19-20(29)22(2,3)34-23(4,5)21(19)30/h7-12,19H,6H2,1-5H3
InChIKeyXETSUSOLDZKVRG-UHFFFAOYSA-N
MW479.45 g/mol
LogP5.78
Rot. Bonds5

About 4-[2-ethyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione

4-[2-ethyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 123204104) has the molecular formula C24H24F3NO6 and a molecular weight of 479.45 g/mol. Its IUPAC name is 4-[2-ethyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[2-ethyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID123204104
Molecular FormulaC24H24F3NO6
Molecular Weight479.45 g/mol
Exact Mass479.16
IUPAC Name4-[2-ethyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H24F3NO6/c1-6-13-7-9-15(33-18-10-8-14(24(25,26)27)11-17(18)28(31)32)12-16(13)19-20(29)22(2,3)34-23(4,5)21(19)30/h7-12,19H,6H2,1-5H3
InChIKeyXETSUSOLDZKVRG-UHFFFAOYSA-N
XLogP5.78
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 55.78
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

4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 91414693
[2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-5-(trifluoromethyl)phenyl]-methyl-oxoazanium
CID 162545341
4-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 90699639
7-[2-nitro-4-(trifluoromethyl)phenoxy]chromen-2-one
CID 1367623
2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
CID 90848490
4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
CID 90744023
butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid
CID 88729030
4-[5-(6-chloro-5-methylpyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 123383684
1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine
CID 170864800
(5E)-3-ethyl-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126091928
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
(5Z)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58591643

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-[2-ethyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione (CID 123204104) is 4-[2-ethyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-[2-ethyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-[2-ethyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione is CCc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[2-ethyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is XETSUSOLDZKVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO6/c1-6-13-7-9-15(33-18-10-8-14(24(25,26)27)11-17(18)28(31)32)12-16(13)19-20(29)22(2,3)34-23(4,5)21(19)30/h7-12,19H,6H2,1-5H3.
What are the key properties of 4-[2-ethyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
4-[2-ethyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 479.45 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 123204104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).