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

C21H20O5 — CID 162675270

IUPAC5-[(3,5-diethyl-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESCCc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(CC)c1O
InChIInChI=1S/C21H20O5/c1-3-14-10-13(11-15(4-2)18(14)22)12-17-19(23)25-21(26-20(17)24)16-8-6-5-7-9-16/h5-12,21-22H,3-4H2,1-2H3/b17-12-
InChIKeyNSDZEAOZOUNQSK-ATVHPVEESA-N
MW352.39 g/mol
LogP3.70
Rot. Bonds4

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

5-[(3,5-diethyl-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione (PubChem CID 162675270) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 5-[(3,5-diethyl-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3,5-diethyl-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
PubChem CID162675270
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name5-[(3,5-diethyl-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESCCc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(CC)c1O
InChIInChI=1S/C21H20O5/c1-3-14-10-13(11-15(4-2)18(14)22)12-17-19(23)25-21(26-20(17)24)16-8-6-5-7-9-16/h5-12,21-22H,3-4H2,1-2H3/b17-12-
InChIKeyNSDZEAOZOUNQSK-ATVHPVEESA-N
XLogP3.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.70
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

5-[(4-Hydroxy-3,5-diiodophenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 146281800
(+/-)-asperteretal D
CID 145972609
5-[(4-Hydroxyphenyl)methylidene]-2-methyl-2-phenyl-1,3-dioxane-4,6-dione
CID 705436
5-[(4-Hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 4140403
(3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]oxan-4-one
CID 134157051
5-[(3-Benzyl-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 146281798
5-[(3-Fluoro-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 146281799
5-[(3,5-Difluoro-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 146281802
(E)-3-[3-[(Z)-4-acetyloxy-3-methylbut-2-enyl]-4-hydroxy-5-[(Z)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoic acid
CID 156825399
(Z)-3-[3-[(Z)-4-acetyloxy-3-methylbut-2-enyl]-4-hydroxy-5-[(Z)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoic acid
CID 156825400
5-(4-Hydroxybenzylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 370541
3-[(3-(3-Tert-butyl-4-hydroxy-5-methylphenyl)prop-2-enoyloxy)-1,1-dimethylethyl]-9-[(3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propionyloxy)-1,1-dimethylethyl]-2,4,8,10-tetraoxaspiro[5,5]-undecane
CID 165362804

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-diethyl-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3,5-diethyl-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione (CID 162675270) is 5-[(3,5-diethyl-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3,5-diethyl-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3,5-diethyl-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione is CCc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(CC)c1O.
What is the InChIKey of 5-[(3,5-diethyl-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The InChIKey is NSDZEAOZOUNQSK-ATVHPVEESA-N. The full InChI is InChI=1S/C21H20O5/c1-3-14-10-13(11-15(4-2)18(14)22)12-17-19(23)25-21(26-20(17)24)16-8-6-5-7-9-16/h5-12,21-22H,3-4H2,1-2H3/b17-12-.
What are the key properties of 5-[(3,5-diethyl-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
5-[(3,5-diethyl-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione has a molecular weight of 352.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-diethyl-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 162675270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).