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

C25H21NO4 — CID 168537073

IUPAC2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)C(=O)O1
InChIInChI=1S/C25H21NO4/c1-25(2)29-23(27)22(24(28)30-25)16-26-21-14-12-20(13-15-21)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-16,26H,1-2H3
InChIKeyLAAJSBRWMDIZFK-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.15
Rot. Bonds4

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

2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168537073) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168537073
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)C(=O)O1
InChIInChI=1S/C25H21NO4/c1-25(2)29-23(27)22(24(28)30-25)16-26-21-14-12-20(13-15-21)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-16,26H,1-2H3
InChIKeyLAAJSBRWMDIZFK-UHFFFAOYSA-N
XLogP5.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 17138504
2,2-dimethyl-5-[[4-(3-phenylmethoxyphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539769
2,2-dimethyl-5-[(4-pyrimidin-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168537255
3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylbenzamide
CID 168538478
2,2-dimethyl-5-[[(2-phenyl-1-benzofuran-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 168538340
5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537462
2,2-dimethyl-5-[[4-(5-methyl-2-pyridinyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168540428
5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538500
2,2-dimethyl-5-[[4-(2-methyltetrazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168538019
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzamide
CID 17231252
5-[[4-(4-hydroxybenzoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538877
5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 6273003

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168537073) is 2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is LAAJSBRWMDIZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c1-25(2)29-23(27)22(24(28)30-25)16-26-21-14-12-20(13-15-21)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-16,26H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 399.45 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).