4-bromo-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one

C19H17BrO3 — CID 59354846

IUPAC4-bromo-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one
SMILESCC1(C)OC(c2ccc(OCc3ccccc3)cc2)=C(Br)C1=O
InChIInChI=1S/C19H17BrO3/c1-19(2)18(21)16(20)17(23-19)14-8-10-15(11-9-14)22-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyDHBGJCKACYLBNF-UHFFFAOYSA-N
MW373.25 g/mol
LogP4.71
Rot. Bonds4

About 4-bromo-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one

4-bromo-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one (PubChem CID 59354846) has the molecular formula C19H17BrO3 and a molecular weight of 373.25 g/mol. Its IUPAC name is 4-bromo-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one.

Molecular Properties

Compound Name4-bromo-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one
PubChem CID59354846
Molecular FormulaC19H17BrO3
Molecular Weight373.25 g/mol
Exact Mass372.04
IUPAC Name4-bromo-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one
SMILESCC1(C)OC(c2ccc(OCc3ccccc3)cc2)=C(Br)C1=O
InChIInChI=1S/C19H17BrO3/c1-19(2)18(21)16(20)17(23-19)14-8-10-15(11-9-14)22-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyDHBGJCKACYLBNF-UHFFFAOYSA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.71
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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Related Compounds

4-(4-methoxyphenyl)-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one
CID 59354781
fluoromethane;1-methyl-4-phenylmethoxybenzene
CID 91304163
3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one
CID 122389437
(4-phenylmethoxyphenyl) hypobromite
CID 151898979
2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3-dioxolan-4-one
CID 11808654
(5R)-2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3-dioxolan-4-one
CID 11066450
6-methyl-6-(4-phenylmethoxyphenyl)oxane-2,5-dione
CID 15054377
2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598441
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
3-methyl-5-(4-phenylmethoxyphenyl)-1H-pyridin-2-one
CID 169490402
2-bromo-4-methoxy-1-(4-phenylmethoxyphenyl)benzene
CID 91451800
methyl-tris(4-phenylmethoxyphenyl)silane
CID 90283739

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one?
The IUPAC name of 4-bromo-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one (CID 59354846) is 4-bromo-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one.
What is the SMILES notation for 4-bromo-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one?
The canonical SMILES for 4-bromo-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one is CC1(C)OC(c2ccc(OCc3ccccc3)cc2)=C(Br)C1=O.
What is the InChIKey of 4-bromo-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one?
The InChIKey is DHBGJCKACYLBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO3/c1-19(2)18(21)16(20)17(23-19)14-8-10-15(11-9-14)22-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3.
What are the key properties of 4-bromo-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one?
4-bromo-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one has a molecular weight of 373.25 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one is sourced from PubChem (CID 59354846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).