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

C17H15BrO6 — CID 19578233

IUPAC5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC#CCOc1c(Br)cc(C=C2C(=O)OC(C)(C)OC2=O)cc1OC
InChIInChI=1S/C17H15BrO6/c1-5-6-22-14-12(18)8-10(9-13(14)21-4)7-11-15(19)23-17(2,3)24-16(11)20/h1,7-9H,6H2,2-4H3
InChIKeyOPLSQINLKRODDJ-UHFFFAOYSA-N
MW395.21 g/mol
LogP2.69
Rot. Bonds4

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

5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 19578233) has the molecular formula C17H15BrO6 and a molecular weight of 395.21 g/mol. Its IUPAC name is 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID19578233
Molecular FormulaC17H15BrO6
Molecular Weight395.21 g/mol
Exact Mass394.01
IUPAC Name5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC#CCOc1c(Br)cc(C=C2C(=O)OC(C)(C)OC2=O)cc1OC
InChIInChI=1S/C17H15BrO6/c1-5-6-22-14-12(18)8-10(9-13(14)21-4)7-11-15(19)23-17(2,3)24-16(11)20/h1,7-9H,6H2,2-4H3
InChIKeyOPLSQINLKRODDJ-UHFFFAOYSA-N
XLogP2.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 52.69
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 168599419
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 99889666
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2180925
5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2933413
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 2275893
5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599374
2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide
CID 168599825
5-[(5-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600062
5-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599821
5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
CID 135514816
methyl 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 19578230
5-[(4-butoxy-3-iodo-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599371

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 19578233) is 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is C#CCOc1c(Br)cc(C=C2C(=O)OC(C)(C)OC2=O)cc1OC.
What is the InChIKey of 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is OPLSQINLKRODDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO6/c1-5-6-22-14-12(18)8-10(9-13(14)21-4)7-11-15(19)23-17(2,3)24-16(11)20/h1,7-9H,6H2,2-4H3.
What are the key properties of 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 395.21 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 19578233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).