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

C26H23NO5 — CID 168539769

IUPAC2,2-dimethyl-5-[[4-(3-phenylmethoxyphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(-c3cccc(OCc4ccccc4)c3)cc2)C(=O)O1
InChIInChI=1S/C26H23NO5/c1-26(2)31-24(28)23(25(29)32-26)16-27-21-13-11-19(12-14-21)20-9-6-10-22(15-20)30-17-18-7-4-3-5-8-18/h3-16,27H,17H2,1-2H3
InChIKeyWNEPVXVFOFLZEA-UHFFFAOYSA-N
MW429.47 g/mol
LogP5.06
Rot. Bonds6

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

2,2-dimethyl-5-[[4-(3-phenylmethoxyphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168539769) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[4-(3-phenylmethoxyphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[4-(3-phenylmethoxyphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168539769
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name2,2-dimethyl-5-[[4-(3-phenylmethoxyphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(-c3cccc(OCc4ccccc4)c3)cc2)C(=O)O1
InChIInChI=1S/C26H23NO5/c1-26(2)31-24(28)23(25(29)32-26)16-27-21-13-11-19(12-14-21)20-9-6-10-22(15-20)30-17-18-7-4-3-5-8-18/h3-16,27H,17H2,1-2H3
InChIKeyWNEPVXVFOFLZEA-UHFFFAOYSA-N
XLogP5.06
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.06
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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Related Compounds

2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
2,2-dimethyl-5-[[4-[(4-methylphenyl)methoxy]anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539588
5-[[4-[(3-fluorophenyl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538755
N-[4-(3-phenylmethoxyphenyl)phenyl]benzenesulfonamide
CID 70194773
2,2-dimethyl-5-[(4-pyrimidin-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168537255
4-methyl-N-[4-(3-phenylmethoxyphenyl)phenyl]benzenesulfonamide
CID 169372382
5-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599819
5-[[4-(2,2-difluoroethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539585
N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
CID 28640025
2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598441
5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537462
2,2-dimethyl-5-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168597904

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[4-(3-phenylmethoxyphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[4-(3-phenylmethoxyphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168539769) is 2,2-dimethyl-5-[[4-(3-phenylmethoxyphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[4-(3-phenylmethoxyphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[4-(3-phenylmethoxyphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc(-c3cccc(OCc4ccccc4)c3)cc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[4-(3-phenylmethoxyphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is WNEPVXVFOFLZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c1-26(2)31-24(28)23(25(29)32-26)16-27-21-13-11-19(12-14-21)20-9-6-10-22(15-20)30-17-18-7-4-3-5-8-18/h3-16,27H,17H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[4-(3-phenylmethoxyphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[4-(3-phenylmethoxyphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 429.47 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[4-(3-phenylmethoxyphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).