5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C20H17NO5 — CID 168540797

IUPAC5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2C(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C20H17NO5/c1-20(2)25-18(23)15(19(24)26-20)12-21-16-11-7-6-10-14(16)17(22)13-8-4-3-5-9-13/h3-12,21H,1-2H3
InChIKeyQRSHKCKAJRKRIU-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.05
Rot. Bonds4

About 5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168540797) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168540797
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2C(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C20H17NO5/c1-20(2)25-18(23)15(19(24)26-20)12-21-16-11-7-6-10-14(16)17(22)13-8-4-3-5-9-13/h3-12,21H,1-2H3
InChIKeyQRSHKCKAJRKRIU-UHFFFAOYSA-N
XLogP3.05
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.05
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': 'anthranil_one_A(38)', '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

5-[(2-benzoyl-6-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540216
2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168540575
5-[[2-(N-anilino-C-methylcarbonimidoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540653
(4-methylphenyl) 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 168537076
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2-methoxyethyl)benzamide
CID 17150424
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylbenzamide
CID 168537335
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
CID 3236330
3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylpropanamide
CID 168537350
5-[[4-(4-hydroxybenzoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538877
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2-morpholin-4-ylphenyl)benzamide
CID 168537948
5-[(2-acetyl-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540530
N-[(3,4-dimethoxyphenyl)methyl]-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
CID 168540279

Frequently Asked Questions

What is the IUPAC name of 5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168540797) is 5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccccc2C(=O)c2ccccc2)C(=O)O1.
What is the InChIKey of 5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is QRSHKCKAJRKRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-20(2)25-18(23)15(19(24)26-20)12-21-16-11-7-6-10-14(16)17(22)13-8-4-3-5-9-13/h3-12,21H,1-2H3.
What are the key properties of 5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 351.36 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).