4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one

C22H19F3O3 — CID 54703069

IUPAC4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)ccc1C1=C(O)C2(CCCC2)OC1=O
InChIInChI=1S/C22H19F3O3/c1-13-11-15(14-5-4-6-16(12-14)22(23,24)25)7-8-17(13)18-19(26)21(28-20(18)27)9-2-3-10-21/h4-8,11-12,26H,2-3,9-10H2,1H3
InChIKeyIWTNCHRMRVKDAF-UHFFFAOYSA-N
MW388.39 g/mol
LogP5.82
Rot. Bonds2

About 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one

4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one (PubChem CID 54703069) has the molecular formula C22H19F3O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one
PubChem CID54703069
Molecular FormulaC22H19F3O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Name4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)ccc1C1=C(O)C2(CCCC2)OC1=O
InChIInChI=1S/C22H19F3O3/c1-13-11-15(14-5-4-6-16(12-14)22(23,24)25)7-8-17(13)18-19(26)21(28-20(18)27)9-2-3-10-21/h4-8,11-12,26H,2-3,9-10H2,1H3
InChIKeyIWTNCHRMRVKDAF-UHFFFAOYSA-N
XLogP5.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one?
The IUPAC name of 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one (CID 54703069) is 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one.
What is the SMILES notation for 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one?
The canonical SMILES for 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one is Cc1cc(-c2cccc(C(F)(F)F)c2)ccc1C1=C(O)C2(CCCC2)OC1=O.
What is the InChIKey of 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one?
The InChIKey is IWTNCHRMRVKDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O3/c1-13-11-15(14-5-4-6-16(12-14)22(23,24)25)7-8-17(13)18-19(26)21(28-20(18)27)9-2-3-10-21/h4-8,11-12,26H,2-3,9-10H2,1H3.
What are the key properties of 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one?
4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one has a molecular weight of 388.39 g/mol, XLogP of 5.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-1-oxaspiro[4.4]non-3-en-2-one is sourced from PubChem (CID 54703069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).