2-tert-butyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione

C18H23NO4 — CID 706233

IUPAC2-tert-butyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione
SMILESCN(C)c1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1
InChIInChI=1S/C18H23NO4/c1-17(2,3)18(4)22-15(20)14(16(21)23-18)11-12-7-9-13(10-8-12)19(5)6/h7-11H,1-6H3/b14-11-
InChIKeyVWECTSAKONBFJW-KAMYIIQDSA-N
MW317.39 g/mol
LogP3.00
Rot. Bonds2

About 2-tert-butyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione

2-tert-butyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione (PubChem CID 706233) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-tert-butyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-tert-butyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione
PubChem CID706233
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name2-tert-butyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione
SMILESCN(C)c1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1
InChIInChI=1S/C18H23NO4/c1-17(2,3)18(4)22-15(20)14(16(21)23-18)11-12-7-9-13(10-8-12)19(5)6/h7-11H,1-6H3/b14-11-
InChIKeyVWECTSAKONBFJW-KAMYIIQDSA-N
XLogP3.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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-(4-Dimethylamino-benzylidene)-2,2-dimethyl-(1,3)dioxane-4,6-dione
CID 332919
Propanedioic acid, 2-((4-(dimethylamino)phenyl)methylene)-, 1,3-dimethyl ester
CID 54485307
2-Tert-butyl-5-[4-(diethylamino)benzylidene]-2-methyl-1,3-dioxane-4,6-dione
CID 750940
3-{[4-(Diethylamino)phenyl]methylene}-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 765983
8-(4-Diethylamino-benzylidene)-6,10-dioxa-spiro[4.5]decane-7,9-dione
CID 765993
8-{[4-(Dimethylamino)phenyl]methylidene}-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 765996
2-Butyl-5-[4-(dimethylamino)benzylidene]-2-methyl-1,3-dioxane-4,6-dione
CID 1776011
2-Butyl-5-[4-(diethylamino)benzylidene]-2-methyl-1,3-dioxane-4,6-dione
CID 2276112
dimethyl 2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedioate
CID 168270720
5-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168296285
Ethyl 3-(4-(dimethylamino)phenyl)acrylate
CID 5376237
3-[(4-Butyl-phenylamino)-methylene]-1,5-dioxa-spiro[5.5]undecane-2,4-dione
CID 1846474

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-tert-butyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione (CID 706233) is 2-tert-butyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-tert-butyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-tert-butyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione is CN(C)c1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1.
What is the InChIKey of 2-tert-butyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione?
The InChIKey is VWECTSAKONBFJW-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H23NO4/c1-17(2,3)18(4)22-15(20)14(16(21)23-18)11-12-7-9-13(10-8-12)19(5)6/h7-11H,1-6H3/b14-11-.
What are the key properties of 2-tert-butyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione?
2-tert-butyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione has a molecular weight of 317.39 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 706233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).