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

C22H20N2O5 — CID 168539503

IUPAC2,2-dimethyl-5-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc2oc(-c3cccc(NC=C4C(=O)OC(C)(C)OC4=O)c3C)nc2c1
InChIInChI=1S/C22H20N2O5/c1-12-8-9-18-17(10-12)24-19(27-18)14-6-5-7-16(13(14)2)23-11-15-20(25)28-22(3,4)29-21(15)26/h5-11,23H,1-4H3
InChIKeyILQQIDDHZSLQBO-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.24
Rot. Bonds3

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

2,2-dimethyl-5-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168539503) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168539503
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name2,2-dimethyl-5-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc2oc(-c3cccc(NC=C4C(=O)OC(C)(C)OC4=O)c3C)nc2c1
InChIInChI=1S/C22H20N2O5/c1-12-8-9-18-17(10-12)24-19(27-18)14-6-5-7-16(13(14)2)23-11-15-20(25)28-22(3,4)29-21(15)26/h5-11,23H,1-4H3
InChIKeyILQQIDDHZSLQBO-UHFFFAOYSA-N
XLogP4.24
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.24
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-5-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544011
2-(2,3-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089234
2,2-dimethyl-5-[[2-(4-oxo-3,1-benzoxazin-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168540448
N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 712724
2-cyano-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 168522807
5-[[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538346
5-[[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539410
3-(furan-2-yl)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 1109872
5-methyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 839364
5-[(2-hydroxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540944
(E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 1363089
tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium
CID 173044170

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168539503) is 2,2-dimethyl-5-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione is Cc1ccc2oc(-c3cccc(NC=C4C(=O)OC(C)(C)OC4=O)c3C)nc2c1.
What is the InChIKey of 2,2-dimethyl-5-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is ILQQIDDHZSLQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-12-8-9-18-17(10-12)24-19(27-18)14-6-5-7-16(13(14)2)23-11-15-20(25)28-22(3,4)29-21(15)26/h5-11,23H,1-4H3.
What are the key properties of 2,2-dimethyl-5-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 392.41 g/mol, XLogP of 4.24, 3 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-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).