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

C21H21NO4 — CID 1260091

IUPAC5-[[4-(diethylamino)phenyl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESCCN(CC)c1ccc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C21H21NO4/c1-3-22(4-2)17-12-10-15(11-13-17)14-18-19(23)25-21(26-20(18)24)16-8-6-5-7-9-16/h5-14,21H,3-4H2,1-2H3/b18-14-
InChIKeyCNZUTRVJLWJFON-JXAWBTAJSA-N
MW351.40 g/mol
LogP3.71
Rot. Bonds5

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

5-[[4-(diethylamino)phenyl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione (PubChem CID 1260091) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 5-[[4-(diethylamino)phenyl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(diethylamino)phenyl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
PubChem CID1260091
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name5-[[4-(diethylamino)phenyl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESCCN(CC)c1ccc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C21H21NO4/c1-3-22(4-2)17-12-10-15(11-13-17)14-18-19(23)25-21(26-20(18)24)16-8-6-5-7-9-16/h5-14,21H,3-4H2,1-2H3/b18-14-
InChIKeyCNZUTRVJLWJFON-JXAWBTAJSA-N
XLogP3.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.71
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

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
5-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168296285
3-[[4-(Dimethylamino)phenyl]methylidene]-5-phenylfuran-2-one
CID 284644
(3Z)-3-{[4-(Dimethylamino)phenyl]methylidene}-5-phenyl-2,3-dihydrofuran-2-one
CID 5345692
5-(4-Diethylamino-benzylidene)-2,2-dimethyl-(1,3)dioxane-4,6-dione
CID 832422
2(1H)-Quinolinone, 3-[bis(acetyloxy)methyl]-1-hexyl-4-methoxy-
CID 5274957
[Acetoxy-(1-benzyl-4-methoxy-6-methyl-2-oxo-3-quinolyl)methyl] acetate
CID 5274959

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(diethylamino)phenyl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-(diethylamino)phenyl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione (CID 1260091) is 5-[[4-(diethylamino)phenyl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-(diethylamino)phenyl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-(diethylamino)phenyl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione is CCN(CC)c1ccc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc1.
What is the InChIKey of 5-[[4-(diethylamino)phenyl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The InChIKey is CNZUTRVJLWJFON-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H21NO4/c1-3-22(4-2)17-12-10-15(11-13-17)14-18-19(23)25-21(26-20(18)24)16-8-6-5-7-9-16/h5-14,21H,3-4H2,1-2H3/b18-14-.
What are the key properties of 5-[[4-(diethylamino)phenyl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
5-[[4-(diethylamino)phenyl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione has a molecular weight of 351.40 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(diethylamino)phenyl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 1260091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).