3-(2,6-dibromo-4-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one

C17H15Br2F3O3 — CID 54704192

IUPAC3-(2,6-dibromo-4-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(Br)c(C2=C(O)C3(CCC(C(F)(F)F)CC3)OC2=O)c(Br)c1
InChIInChI=1S/C17H15Br2F3O3/c1-8-6-10(18)12(11(19)7-8)13-14(23)16(25-15(13)24)4-2-9(3-5-16)17(20,21)22/h6-7,9,23H,2-5H2,1H3
InChIKeyWMDIXKKOIZVYNU-UHFFFAOYSA-N
MW484.11 g/mol
LogP5.84
Rot. Bonds1

About 3-(2,6-dibromo-4-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one

3-(2,6-dibromo-4-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 54704192) has the molecular formula C17H15Br2F3O3 and a molecular weight of 484.11 g/mol. Its IUPAC name is 3-(2,6-dibromo-4-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(2,6-dibromo-4-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID54704192
Molecular FormulaC17H15Br2F3O3
Molecular Weight484.11 g/mol
Exact Mass481.93
IUPAC Name3-(2,6-dibromo-4-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(Br)c(C2=C(O)C3(CCC(C(F)(F)F)CC3)OC2=O)c(Br)c1
InChIInChI=1S/C17H15Br2F3O3/c1-8-6-10(18)12(11(19)7-8)13-14(23)16(25-15(13)24)4-2-9(3-5-16)17(20,21)22/h6-7,9,23H,2-5H2,1H3
InChIKeyWMDIXKKOIZVYNU-UHFFFAOYSA-N
XLogP5.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.11
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dibromo-4-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(2,6-dibromo-4-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one (CID 54704192) is 3-(2,6-dibromo-4-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(2,6-dibromo-4-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(2,6-dibromo-4-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one is Cc1cc(Br)c(C2=C(O)C3(CCC(C(F)(F)F)CC3)OC2=O)c(Br)c1.
What is the InChIKey of 3-(2,6-dibromo-4-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is WMDIXKKOIZVYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2F3O3/c1-8-6-10(18)12(11(19)7-8)13-14(23)16(25-15(13)24)4-2-9(3-5-16)17(20,21)22/h6-7,9,23H,2-5H2,1H3.
What are the key properties of 3-(2,6-dibromo-4-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one?
3-(2,6-dibromo-4-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 484.11 g/mol, XLogP of 5.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dibromo-4-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 54704192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).