[3-(2,5-dimethylphenyl)-2-oxo-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate

C22H25F3O4 — CID 20761422

IUPAC[3-(2,5-dimethylphenyl)-2-oxo-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate
SMILESCc1ccc(C)c(C2=C(OC(=O)C(C)C)C3(CCC(C(F)(F)F)CC3)OC2=O)c1
InChIInChI=1S/C22H25F3O4/c1-12(2)19(26)28-18-17(16-11-13(3)5-6-14(16)4)20(27)29-21(18)9-7-15(8-10-21)22(23,24)25/h5-6,11-12,15H,7-10H2,1-4H3
InChIKeyBNZICKXWFDQSCH-UHFFFAOYSA-N
MW410.43 g/mol
LogP5.26
Rot. Bonds3

About [3-(2,5-dimethylphenyl)-2-oxo-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate

[3-(2,5-dimethylphenyl)-2-oxo-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate (PubChem CID 20761422) has the molecular formula C22H25F3O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is [3-(2,5-dimethylphenyl)-2-oxo-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-(2,5-dimethylphenyl)-2-oxo-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate
PubChem CID20761422
Molecular FormulaC22H25F3O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name[3-(2,5-dimethylphenyl)-2-oxo-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate
SMILESCc1ccc(C)c(C2=C(OC(=O)C(C)C)C3(CCC(C(F)(F)F)CC3)OC2=O)c1
InChIInChI=1S/C22H25F3O4/c1-12(2)19(26)28-18-17(16-11-13(3)5-6-14(16)4)20(27)29-21(18)9-7-15(8-10-21)22(23,24)25/h5-6,11-12,15H,7-10H2,1-4H3
InChIKeyBNZICKXWFDQSCH-UHFFFAOYSA-N
XLogP5.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethylphenyl)-2-oxo-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate?
The IUPAC name of [3-(2,5-dimethylphenyl)-2-oxo-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate (CID 20761422) is [3-(2,5-dimethylphenyl)-2-oxo-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate.
What is the SMILES notation for [3-(2,5-dimethylphenyl)-2-oxo-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate?
The canonical SMILES for [3-(2,5-dimethylphenyl)-2-oxo-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate is Cc1ccc(C)c(C2=C(OC(=O)C(C)C)C3(CCC(C(F)(F)F)CC3)OC2=O)c1.
What is the InChIKey of [3-(2,5-dimethylphenyl)-2-oxo-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate?
The InChIKey is BNZICKXWFDQSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O4/c1-12(2)19(26)28-18-17(16-11-13(3)5-6-14(16)4)20(27)29-21(18)9-7-15(8-10-21)22(23,24)25/h5-6,11-12,15H,7-10H2,1-4H3.
What are the key properties of [3-(2,5-dimethylphenyl)-2-oxo-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate?
[3-(2,5-dimethylphenyl)-2-oxo-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate has a molecular weight of 410.43 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethylphenyl)-2-oxo-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate is sourced from PubChem (CID 20761422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).