2,2-dimethyl-5-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione

C17H12F3NO6 — CID 168536916

IUPAC2,2-dimethyl-5-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3c(C(F)(F)F)cc(=O)oc3c2)C(=O)O1
InChIInChI=1S/C17H12F3NO6/c1-16(2)26-14(23)10(15(24)27-16)7-21-8-3-4-9-11(17(18,19)20)6-13(22)25-12(9)5-8/h3-7,21H,1-2H3
InChIKeyDYRZFCMYGMZZRL-UHFFFAOYSA-N
MW383.28 g/mol
LogP2.94
Rot. Bonds2

About 2,2-dimethyl-5-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168536916) has the molecular formula C17H12F3NO6 and a molecular weight of 383.28 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168536916
Molecular FormulaC17H12F3NO6
Molecular Weight383.28 g/mol
Exact Mass383.06
IUPAC Name2,2-dimethyl-5-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3c(C(F)(F)F)cc(=O)oc3c2)C(=O)O1
InChIInChI=1S/C17H12F3NO6/c1-16(2)26-14(23)10(15(24)27-16)7-21-8-3-4-9-11(17(18,19)20)6-13(22)25-12(9)5-8/h3-7,21H,1-2H3
InChIKeyDYRZFCMYGMZZRL-UHFFFAOYSA-N
XLogP2.94
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-5-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

7-hydrazinyl-4-(trifluoromethyl)chromen-2-one
CID 53404250
[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]azanium chloride
CID 163754660
5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537462
diethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate
CID 10572990
7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one
CID 101175054
2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539169
2,2-dimethyl-5-[[2-methyl-3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168536608
2,2-dimethyl-5-[[(3-oxo-1,2-dihydroindazol-6-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 168539056
7-(azulen-1-ylmethylamino)-4-(trifluoromethyl)chromen-2-one
CID 101018477
N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide
CID 89057127
2,2-dimethyl-5-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 168537447
5-[(dibenzothiophen-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537074

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione (CID 168536916) is 2,2-dimethyl-5-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc3c(C(F)(F)F)cc(=O)oc3c2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is DYRZFCMYGMZZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO6/c1-16(2)26-14(23)10(15(24)27-16)7-21-8-3-4-9-11(17(18,19)20)6-13(22)25-12(9)5-8/h3-7,21H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 383.28 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168536916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).