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

C20H16BrFO5 — CID 168599752

IUPAC5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc(Br)ccc2OCc2ccccc2F)C(=O)O1
InChIInChI=1S/C20H16BrFO5/c1-20(2)26-18(23)15(19(24)27-20)10-13-9-14(21)7-8-17(13)25-11-12-5-3-4-6-16(12)22/h3-10H,11H2,1-2H3
InChIKeyFWVHIOMMXKOZSA-UHFFFAOYSA-N
MW435.25 g/mol
LogP4.39
Rot. Bonds4

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

5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599752) has the molecular formula C20H16BrFO5 and a molecular weight of 435.25 g/mol. Its IUPAC name is 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599752
Molecular FormulaC20H16BrFO5
Molecular Weight435.25 g/mol
Exact Mass434.02
IUPAC Name5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc(Br)ccc2OCc2ccccc2F)C(=O)O1
InChIInChI=1S/C20H16BrFO5/c1-20(2)26-18(23)15(19(24)27-20)10-13-9-14(21)7-8-17(13)25-11-12-5-3-4-6-16(12)22/h3-10H,11H2,1-2H3
InChIKeyFWVHIOMMXKOZSA-UHFFFAOYSA-N
XLogP4.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.25
LogP ≤ 54.39
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-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600123
5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599748
(3Z)-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126116448
(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126068485
5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 73372369
2-tert-butyl-5-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-methyl-1,3-dioxane-4,6-dione
CID 5061999
5-bromo-2-[(2-methylphenyl)methoxy]benzaldehyde
CID 2063319
(5E)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6025475
5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4163952
(5E)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126338377
4-bromo-2-(chloromethyl)-1-[(2-fluorophenyl)methoxy]benzene
CID 28981507
2-[4-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 168599332

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599752) is 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2cc(Br)ccc2OCc2ccccc2F)C(=O)O1.
What is the InChIKey of 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is FWVHIOMMXKOZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFO5/c1-20(2)26-18(23)15(19(24)27-20)10-13-9-14(21)7-8-17(13)25-11-12-5-3-4-6-16(12)22/h3-10H,11H2,1-2H3.
What are the key properties of 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 435.25 g/mol, XLogP of 4.39, 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-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).