2,2-dimethyl-5-[[(2-phenyl-1-benzofuran-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione

C21H17NO5 — CID 168538340

IUPAC2,2-dimethyl-5-[[(2-phenyl-1-benzofuran-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3oc(-c4ccccc4)cc3c2)C(=O)O1
InChIInChI=1S/C21H17NO5/c1-21(2)26-19(23)16(20(24)27-21)12-22-15-8-9-17-14(10-15)11-18(25-17)13-6-4-3-5-7-13/h3-12,22H,1-2H3
InChIKeyLUEOKFNVJILFDL-UHFFFAOYSA-N
MW363.37 g/mol
LogP4.23
Rot. Bonds3

About 2,2-dimethyl-5-[[(2-phenyl-1-benzofuran-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[(2-phenyl-1-benzofuran-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168538340) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[(2-phenyl-1-benzofuran-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[(2-phenyl-1-benzofuran-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168538340
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name2,2-dimethyl-5-[[(2-phenyl-1-benzofuran-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3oc(-c4ccccc4)cc3c2)C(=O)O1
InChIInChI=1S/C21H17NO5/c1-21(2)26-19(23)16(20(24)27-21)12-22-15-8-9-17-14(10-15)11-18(25-17)13-6-4-3-5-7-13/h3-12,22H,1-2H3
InChIKeyLUEOKFNVJILFDL-UHFFFAOYSA-N
XLogP4.23
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[(2-phenyl-1-benzofuran-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[(2-phenyl-1-benzofuran-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione (CID 168538340) is 2,2-dimethyl-5-[[(2-phenyl-1-benzofuran-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[(2-phenyl-1-benzofuran-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[(2-phenyl-1-benzofuran-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc3oc(-c4ccccc4)cc3c2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[(2-phenyl-1-benzofuran-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is LUEOKFNVJILFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-21(2)26-19(23)16(20(24)27-21)12-22-15-8-9-17-14(10-15)11-18(25-17)13-6-4-3-5-7-13/h3-12,22H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[(2-phenyl-1-benzofuran-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[(2-phenyl-1-benzofuran-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 363.37 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[(2-phenyl-1-benzofuran-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168538340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).