2,2-dimethyl-5-[[2-(4-oxo-3,1-benzoxazin-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione

C21H16N2O6 — CID 168540448

IUPAC2,2-dimethyl-5-[[2-(4-oxo-3,1-benzoxazin-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2-c2nc3ccccc3c(=O)o2)C(=O)O1
InChIInChI=1S/C21H16N2O6/c1-21(2)28-19(25)14(20(26)29-21)11-22-15-9-5-3-7-12(15)17-23-16-10-6-4-8-13(16)18(24)27-17/h3-11,22H,1-2H3
InChIKeyFTHGGLINDCEDQU-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.99
Rot. Bonds3

About 2,2-dimethyl-5-[[2-(4-oxo-3,1-benzoxazin-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[2-(4-oxo-3,1-benzoxazin-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168540448) has the molecular formula C21H16N2O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[2-(4-oxo-3,1-benzoxazin-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[2-(4-oxo-3,1-benzoxazin-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168540448
Molecular FormulaC21H16N2O6
Molecular Weight392.37 g/mol
Exact Mass392.10
IUPAC Name2,2-dimethyl-5-[[2-(4-oxo-3,1-benzoxazin-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2-c2nc3ccccc3c(=O)o2)C(=O)O1
InChIInChI=1S/C21H16N2O6/c1-21(2)28-19(25)14(20(26)29-21)11-22-15-9-5-3-7-12(15)17-23-16-10-6-4-8-13(16)18(24)27-17/h3-11,22H,1-2H3
InChIKeyFTHGGLINDCEDQU-UHFFFAOYSA-N
XLogP2.99
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2,2-dimethyl-5-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539503
2,2,2-trifluoro-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide
CID 825300
2,2-dimethyl-5-[[2-(1,3-oxazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537289
ethyl 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-1,3-oxazole-4-carboxylate
CID 168539099
9,10-dioxo-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]anthracene-2-carboxamide
CID 143844115
5-[[(4-hydroxynaphthalen-1-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537225
2-methoxy-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide
CID 143844116
1-formyl-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]naphthalene-2-sulfonamide
CID 135365496
2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one
CID 59140862
[3-[[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]naphthalen-2-yl] acetate
CID 143844163
1-(3-methoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea
CID 58616068
1-(3-chlorophenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea
CID 58616063

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[2-(4-oxo-3,1-benzoxazin-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[2-(4-oxo-3,1-benzoxazin-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168540448) is 2,2-dimethyl-5-[[2-(4-oxo-3,1-benzoxazin-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[2-(4-oxo-3,1-benzoxazin-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[2-(4-oxo-3,1-benzoxazin-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccccc2-c2nc3ccccc3c(=O)o2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[2-(4-oxo-3,1-benzoxazin-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is FTHGGLINDCEDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6/c1-21(2)28-19(25)14(20(26)29-21)11-22-15-9-5-3-7-12(15)17-23-16-10-6-4-8-13(16)18(24)27-17/h3-11,22H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[2-(4-oxo-3,1-benzoxazin-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[2-(4-oxo-3,1-benzoxazin-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 392.37 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[2-(4-oxo-3,1-benzoxazin-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).