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

C20H27NO4 — CID 750940

IUPAC2-tert-butyl-5-[[4-(diethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione
SMILESCCN(CC)c1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1
InChIInChI=1S/C20H27NO4/c1-7-21(8-2)15-11-9-14(10-12-15)13-16-17(22)24-20(6,19(3,4)5)25-18(16)23/h9-13H,7-8H2,1-6H3/b16-13-
InChIKeyPFISCCGZKYPKSH-SSZFMOIBSA-N
MW345.44 g/mol
LogP3.78
Rot. Bonds4

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

2-tert-butyl-5-[[4-(diethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione (PubChem CID 750940) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-tert-butyl-5-[[4-(diethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-tert-butyl-5-[[4-(diethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione
PubChem CID750940
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name2-tert-butyl-5-[[4-(diethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione
SMILESCCN(CC)c1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1
InChIInChI=1S/C20H27NO4/c1-7-21(8-2)15-11-9-14(10-12-15)13-16-17(22)24-20(6,19(3,4)5)25-18(16)23/h9-13H,7-8H2,1-6H3/b16-13-
InChIKeyPFISCCGZKYPKSH-SSZFMOIBSA-N
XLogP3.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.78
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
ethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate
CID 794523
2-Tert-butyl-5-[4-(dimethylamino)benzylidene]-2-methyl-1,3-dioxane-4,6-dione
CID 706233
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
5-[4-(Diethylamino)benzylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 1260091
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
3-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione
CID 16196356
dimethyl 2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedioate
CID 168270720

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[[4-(diethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-tert-butyl-5-[[4-(diethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione (CID 750940) is 2-tert-butyl-5-[[4-(diethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-tert-butyl-5-[[4-(diethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-tert-butyl-5-[[4-(diethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione is CCN(CC)c1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1.
What is the InChIKey of 2-tert-butyl-5-[[4-(diethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione?
The InChIKey is PFISCCGZKYPKSH-SSZFMOIBSA-N. The full InChI is InChI=1S/C20H27NO4/c1-7-21(8-2)15-11-9-14(10-12-15)13-16-17(22)24-20(6,19(3,4)5)25-18(16)23/h9-13H,7-8H2,1-6H3/b16-13-.
What are the key properties of 2-tert-butyl-5-[[4-(diethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione?
2-tert-butyl-5-[[4-(diethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione has a molecular weight of 345.44 g/mol, XLogP of 3.78, 4 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-(diethylamino)phenyl]methylidene]-2-methyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 750940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).