5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C20H16BrClO5 — CID 168599748

IUPAC5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc(Br)ccc2OCc2cccc(Cl)c2)C(=O)O1
InChIInChI=1S/C20H16BrClO5/c1-20(2)26-18(23)16(19(24)27-20)10-13-9-14(21)6-7-17(13)25-11-12-4-3-5-15(22)8-12/h3-10H,11H2,1-2H3
InChIKeyDWTFYYRGRUQNOA-UHFFFAOYSA-N
MW451.70 g/mol
LogP4.90
Rot. Bonds4

About 5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599748) has the molecular formula C20H16BrClO5 and a molecular weight of 451.70 g/mol. Its IUPAC name is 5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599748
Molecular FormulaC20H16BrClO5
Molecular Weight451.70 g/mol
Exact Mass449.99
IUPAC Name5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc(Br)ccc2OCc2cccc(Cl)c2)C(=O)O1
InChIInChI=1S/C20H16BrClO5/c1-20(2)26-18(23)16(19(24)27-20)10-13-9-14(21)6-7-17(13)25-11-12-4-3-5-15(22)8-12/h3-10H,11H2,1-2H3
InChIKeyDWTFYYRGRUQNOA-UHFFFAOYSA-N
XLogP4.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.70
LogP ≤ 54.90
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

[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidenehydrazine
CID 168530433
5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599752
5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600123
1-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126205106
1-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-ethylphenyl)methanimine
CID 126219778
5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600129
(5Z)-5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 138388084
4-bromo-2-[(3-chlorophenyl)methoxy]-1-methylbenzene
CID 107284184
4-bromo-2-[(3-chlorophenyl)methoxy]aniline
CID 65342868
2-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]indene-1,3-dione
CID 1329735
5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599728
(5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
CID 126075797

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599748) is 5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2cc(Br)ccc2OCc2cccc(Cl)c2)C(=O)O1.
What is the InChIKey of 5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is DWTFYYRGRUQNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClO5/c1-20(2)26-18(23)16(19(24)27-20)10-13-9-14(21)6-7-17(13)25-11-12-4-3-5-15(22)8-12/h3-10H,11H2,1-2H3.
What are the key properties of 5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 451.70 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).