5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C21H19BrO6 — CID 168599728

IUPAC5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1OCc1ccc(Br)cc1
InChIInChI=1S/C21H19BrO6/c1-21(2)27-19(23)16(20(24)28-21)10-14-6-9-17(25-3)18(11-14)26-12-13-4-7-15(22)8-5-13/h4-11H,12H2,1-3H3
InChIKeySFMVGSJIOQKERJ-UHFFFAOYSA-N
MW447.28 g/mol
LogP4.26
Rot. Bonds5

About 5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599728) has the molecular formula C21H19BrO6 and a molecular weight of 447.28 g/mol. Its IUPAC name is 5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599728
Molecular FormulaC21H19BrO6
Molecular Weight447.28 g/mol
Exact Mass446.04
IUPAC Name5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1OCc1ccc(Br)cc1
InChIInChI=1S/C21H19BrO6/c1-21(2)27-19(23)16(20(24)28-21)10-14-6-9-17(25-3)18(11-14)26-12-13-4-7-15(22)8-5-13/h4-11H,12H2,1-3H3
InChIKeySFMVGSJIOQKERJ-UHFFFAOYSA-N
XLogP4.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-3-[(3-methoxyphenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600103
5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598244
5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600090
5-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598853
5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71834755
3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde
CID 168599325
3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 3130452
(3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 1020391
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378026
5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599440
5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3928670
5-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600371

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599728) is 5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1OCc1ccc(Br)cc1.
What is the InChIKey of 5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is SFMVGSJIOQKERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO6/c1-21(2)27-19(23)16(20(24)28-21)10-14-6-9-17(25-3)18(11-14)26-12-13-4-7-15(22)8-5-13/h4-11H,12H2,1-3H3.
What are the key properties of 5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 447.28 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).