4-bromo-5-(4-methoxyphenyl)-2,2-dimethylfuran-3-one

C13H13BrO3 — CID 59354799

IUPAC4-bromo-5-(4-methoxyphenyl)-2,2-dimethylfuran-3-one
SMILESCOc1ccc(C2=C(Br)C(=O)C(C)(C)O2)cc1
InChIInChI=1S/C13H13BrO3/c1-13(2)12(15)10(14)11(17-13)8-4-6-9(16-3)7-5-8/h4-7H,1-3H3
InChIKeyNUGFQFLYXIDCAQ-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.14
Rot. Bonds2

About 4-bromo-5-(4-methoxyphenyl)-2,2-dimethylfuran-3-one

4-bromo-5-(4-methoxyphenyl)-2,2-dimethylfuran-3-one (PubChem CID 59354799) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is 4-bromo-5-(4-methoxyphenyl)-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name4-bromo-5-(4-methoxyphenyl)-2,2-dimethylfuran-3-one
PubChem CID59354799
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name4-bromo-5-(4-methoxyphenyl)-2,2-dimethylfuran-3-one
SMILESCOc1ccc(C2=C(Br)C(=O)C(C)(C)O2)cc1
InChIInChI=1S/C13H13BrO3/c1-13(2)12(15)10(14)11(17-13)8-4-6-9(16-3)7-5-8/h4-7H,1-3H3
InChIKeyNUGFQFLYXIDCAQ-UHFFFAOYSA-N
XLogP3.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(4-methoxyphenyl)-2,2-dimethylfuran-3-one?
The IUPAC name of 4-bromo-5-(4-methoxyphenyl)-2,2-dimethylfuran-3-one (CID 59354799) is 4-bromo-5-(4-methoxyphenyl)-2,2-dimethylfuran-3-one.
What is the SMILES notation for 4-bromo-5-(4-methoxyphenyl)-2,2-dimethylfuran-3-one?
The canonical SMILES for 4-bromo-5-(4-methoxyphenyl)-2,2-dimethylfuran-3-one is COc1ccc(C2=C(Br)C(=O)C(C)(C)O2)cc1.
What is the InChIKey of 4-bromo-5-(4-methoxyphenyl)-2,2-dimethylfuran-3-one?
The InChIKey is NUGFQFLYXIDCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-13(2)12(15)10(14)11(17-13)8-4-6-9(16-3)7-5-8/h4-7H,1-3H3.
What are the key properties of 4-bromo-5-(4-methoxyphenyl)-2,2-dimethylfuran-3-one?
4-bromo-5-(4-methoxyphenyl)-2,2-dimethylfuran-3-one has a molecular weight of 297.15 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(4-methoxyphenyl)-2,2-dimethylfuran-3-one is sourced from PubChem (CID 59354799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).