3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one

C24H22ClF3O3 — CID 54741344

IUPAC3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(-c2ccc(Cl)cc2)c(C)cc1C1=C(O)C2(CCC(C(F)(F)F)CC2)OC1=O
InChIInChI=1S/C24H22ClF3O3/c1-13-12-19(14(2)11-18(13)15-3-5-17(25)6-4-15)20-21(29)23(31-22(20)30)9-7-16(8-10-23)24(26,27)28/h3-6,11-12,16,29H,7-10H2,1-2H3
InChIKeyJBKAYMLFAFQPEO-UHFFFAOYSA-N
MW450.88 g/mol
LogP6.94
Rot. Bonds2

About 3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one

3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 54741344) has the molecular formula C24H22ClF3O3 and a molecular weight of 450.88 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID54741344
Molecular FormulaC24H22ClF3O3
Molecular Weight450.88 g/mol
Exact Mass450.12
IUPAC Name3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(-c2ccc(Cl)cc2)c(C)cc1C1=C(O)C2(CCC(C(F)(F)F)CC2)OC1=O
InChIInChI=1S/C24H22ClF3O3/c1-13-12-19(14(2)11-18(13)15-3-5-17(25)6-4-15)20-21(29)23(31-22(20)30)9-7-16(8-10-23)24(26,27)28/h3-6,11-12,16,29H,7-10H2,1-2H3
InChIKeyJBKAYMLFAFQPEO-UHFFFAOYSA-N
XLogP6.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.88
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one (CID 54741344) is 3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one is Cc1cc(-c2ccc(Cl)cc2)c(C)cc1C1=C(O)C2(CCC(C(F)(F)F)CC2)OC1=O.
What is the InChIKey of 3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is JBKAYMLFAFQPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3O3/c1-13-12-19(14(2)11-18(13)15-3-5-17(25)6-4-15)20-21(29)23(31-22(20)30)9-7-16(8-10-23)24(26,27)28/h3-6,11-12,16,29H,7-10H2,1-2H3.
What are the key properties of 3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one?
3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 450.88 g/mol, XLogP of 6.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 54741344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).