2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione

C18H12F3NO7 — CID 2804326

IUPAC2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(-c3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)C(=O)O1
InChIInChI=1S/C18H12F3NO7/c1-17(2)28-15(23)12(16(24)29-17)8-10-4-6-14(27-10)11-5-3-9(18(19,20)21)7-13(11)22(25)26/h3-8H,1-2H3
InChIKeyNJPCNNCESDCKRC-UHFFFAOYSA-N
MW411.29 g/mol
LogP4.09
Rot. Bonds3

About 2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 2804326) has the molecular formula C18H12F3NO7 and a molecular weight of 411.29 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID2804326
Molecular FormulaC18H12F3NO7
Molecular Weight411.29 g/mol
Exact Mass411.06
IUPAC Name2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(-c3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)C(=O)O1
InChIInChI=1S/C18H12F3NO7/c1-17(2)28-15(23)12(16(24)29-17)8-10-4-6-14(27-10)11-5-3-9(18(19,20)21)7-13(11)22(25)26/h3-8H,1-2H3
InChIKeyNJPCNNCESDCKRC-UHFFFAOYSA-N
XLogP4.09
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 19656171
5-(4-tert-butyl-2-nitrophenyl)furan-2-carbaldehyde
CID 169331711
[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea
CID 2804039
2,2-dimethyl-5-[[5-(5-nitro-2-piperidin-1-ylphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
CID 50888481
1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21208962
(4Z)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 1325019
methyl (3S,5S)-3,5-dihydroxy-7-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]hept-6-enoate
CID 57292130
2,2-dimethyl-5-[[5-(5-nitro-2-phenylmethoxyphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
CID 50888386
2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 4130544
(3Z)-6-chloro-3-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1H-indol-2-one
CID 18270118
5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 50883766
5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 1341220

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione (CID 2804326) is 2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(-c3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is NJPCNNCESDCKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO7/c1-17(2)28-15(23)12(16(24)29-17)8-10-4-6-14(27-10)11-5-3-9(18(19,20)21)7-13(11)22(25)26/h3-8H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 411.29 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 2804326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).