3,4-dibromo-2-(2,4,5-trimethoxyphenyl)-2H-furan-5-one

C13H12Br2O5 — CID 102401380

IUPAC3,4-dibromo-2-(2,4,5-trimethoxyphenyl)-2H-furan-5-one
SMILESCOc1cc(OC)c(C2OC(=O)C(Br)=C2Br)cc1OC
InChIInChI=1S/C13H12Br2O5/c1-17-7-5-9(19-3)8(18-2)4-6(7)12-10(14)11(15)13(16)20-12/h4-5,12H,1-3H3
InChIKeyVSZAYOCMBYHHEJ-UHFFFAOYSA-N
MW408.04 g/mol
LogP3.31
Rot. Bonds4

About 3,4-dibromo-2-(2,4,5-trimethoxyphenyl)-2H-furan-5-one

3,4-dibromo-2-(2,4,5-trimethoxyphenyl)-2H-furan-5-one (PubChem CID 102401380) has the molecular formula C13H12Br2O5 and a molecular weight of 408.04 g/mol. Its IUPAC name is 3,4-dibromo-2-(2,4,5-trimethoxyphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name3,4-dibromo-2-(2,4,5-trimethoxyphenyl)-2H-furan-5-one
PubChem CID102401380
Molecular FormulaC13H12Br2O5
Molecular Weight408.04 g/mol
Exact Mass405.91
IUPAC Name3,4-dibromo-2-(2,4,5-trimethoxyphenyl)-2H-furan-5-one
SMILESCOc1cc(OC)c(C2OC(=O)C(Br)=C2Br)cc1OC
InChIInChI=1S/C13H12Br2O5/c1-17-7-5-9(19-3)8(18-2)4-6(7)12-10(14)11(15)13(16)20-12/h4-5,12H,1-3H3
InChIKeyVSZAYOCMBYHHEJ-UHFFFAOYSA-N
XLogP3.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.04
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-2-(2,4,5-trimethoxyphenyl)-2H-furan-5-one?
The IUPAC name of 3,4-dibromo-2-(2,4,5-trimethoxyphenyl)-2H-furan-5-one (CID 102401380) is 3,4-dibromo-2-(2,4,5-trimethoxyphenyl)-2H-furan-5-one.
What is the SMILES notation for 3,4-dibromo-2-(2,4,5-trimethoxyphenyl)-2H-furan-5-one?
The canonical SMILES for 3,4-dibromo-2-(2,4,5-trimethoxyphenyl)-2H-furan-5-one is COc1cc(OC)c(C2OC(=O)C(Br)=C2Br)cc1OC.
What is the InChIKey of 3,4-dibromo-2-(2,4,5-trimethoxyphenyl)-2H-furan-5-one?
The InChIKey is VSZAYOCMBYHHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2O5/c1-17-7-5-9(19-3)8(18-2)4-6(7)12-10(14)11(15)13(16)20-12/h4-5,12H,1-3H3.
What are the key properties of 3,4-dibromo-2-(2,4,5-trimethoxyphenyl)-2H-furan-5-one?
3,4-dibromo-2-(2,4,5-trimethoxyphenyl)-2H-furan-5-one has a molecular weight of 408.04 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2-(2,4,5-trimethoxyphenyl)-2H-furan-5-one is sourced from PubChem (CID 102401380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).