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

C21H20O5 — CID 168598441

IUPAC2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1cc(OCc2ccccc2)ccc1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C21H20O5/c1-14-11-17(24-13-15-7-5-4-6-8-15)10-9-16(14)12-18-19(22)25-21(2,3)26-20(18)23/h4-12H,13H2,1-3H3
InChIKeyQFECLXVDIBTSQG-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.79
Rot. Bonds4

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

2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168598441) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
PubChem CID168598441
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1cc(OCc2ccccc2)ccc1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C21H20O5/c1-14-11-17(24-13-15-7-5-4-6-8-15)10-9-16(14)12-18-19(22)25-21(2,3)26-20(18)23/h4-12H,13H2,1-3H3
InChIKeyQFECLXVDIBTSQG-UHFFFAOYSA-N
XLogP3.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.79
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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
5-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599819
5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91447432
5-[[4-[(4-hydroxyphenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 143798930
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylbenzoic acid
CID 168599189
(5S)-5-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)furan-2-one
CID 129388277
3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one
CID 122389437
5-[[2,4-bis(prop-2-enoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600065
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
5-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598234
5-[[4-[(3,5-difluorophenoxy)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597979
5-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598764

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione (CID 168598441) is 2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione is Cc1cc(OCc2ccccc2)ccc1C=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is QFECLXVDIBTSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-14-11-17(24-13-15-7-5-4-6-8-15)10-9-16(14)12-18-19(22)25-21(2,3)26-20(18)23/h4-12H,13H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 352.39 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).