2-[5-(4-bromophenyl)furan-2-yl]-5,5-dimethyl-1,3-dioxane

C16H17BrO3 — CID 15503754

IUPAC2-[5-(4-bromophenyl)furan-2-yl]-5,5-dimethyl-1,3-dioxane
SMILESCC1(C)COC(c2ccc(-c3ccc(Br)cc3)o2)OC1
InChIInChI=1S/C16H17BrO3/c1-16(2)9-18-15(19-10-16)14-8-7-13(20-14)11-3-5-12(17)6-4-11/h3-8,15H,9-10H2,1-2H3
InChIKeyOYUNTBILBCOXSE-UHFFFAOYSA-N
MW337.21 g/mol
LogP4.78
Rot. Bonds2

About 2-[5-(4-bromophenyl)furan-2-yl]-5,5-dimethyl-1,3-dioxane

2-[5-(4-bromophenyl)furan-2-yl]-5,5-dimethyl-1,3-dioxane (PubChem CID 15503754) has the molecular formula C16H17BrO3 and a molecular weight of 337.21 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)furan-2-yl]-5,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)furan-2-yl]-5,5-dimethyl-1,3-dioxane
PubChem CID15503754
Molecular FormulaC16H17BrO3
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name2-[5-(4-bromophenyl)furan-2-yl]-5,5-dimethyl-1,3-dioxane
SMILESCC1(C)COC(c2ccc(-c3ccc(Br)cc3)o2)OC1
InChIInChI=1S/C16H17BrO3/c1-16(2)9-18-15(19-10-16)14-8-7-13(20-14)11-3-5-12(17)6-4-11/h3-8,15H,9-10H2,1-2H3
InChIKeyOYUNTBILBCOXSE-UHFFFAOYSA-N
XLogP4.78
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)furan-2-yl]-5,5-dimethyl-1,3-dioxane?
The IUPAC name of 2-[5-(4-bromophenyl)furan-2-yl]-5,5-dimethyl-1,3-dioxane (CID 15503754) is 2-[5-(4-bromophenyl)furan-2-yl]-5,5-dimethyl-1,3-dioxane.
What is the SMILES notation for 2-[5-(4-bromophenyl)furan-2-yl]-5,5-dimethyl-1,3-dioxane?
The canonical SMILES for 2-[5-(4-bromophenyl)furan-2-yl]-5,5-dimethyl-1,3-dioxane is CC1(C)COC(c2ccc(-c3ccc(Br)cc3)o2)OC1.
What is the InChIKey of 2-[5-(4-bromophenyl)furan-2-yl]-5,5-dimethyl-1,3-dioxane?
The InChIKey is OYUNTBILBCOXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3/c1-16(2)9-18-15(19-10-16)14-8-7-13(20-14)11-3-5-12(17)6-4-11/h3-8,15H,9-10H2,1-2H3.
What are the key properties of 2-[5-(4-bromophenyl)furan-2-yl]-5,5-dimethyl-1,3-dioxane?
2-[5-(4-bromophenyl)furan-2-yl]-5,5-dimethyl-1,3-dioxane has a molecular weight of 337.21 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)furan-2-yl]-5,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 15503754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).