4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]pyran-2-one

C24H23F3O4S — CID 118410611

IUPAC4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]pyran-2-one
SMILESCOc1cc(C)cc(C)c1-c1c(O)c(C)c(CCSc2ccc(C(F)(F)F)cc2)oc1=O
InChIInChI=1S/C24H23F3O4S/c1-13-11-14(2)20(19(12-13)30-4)21-22(28)15(3)18(31-23(21)29)9-10-32-17-7-5-16(6-8-17)24(25,26)27/h5-8,11-12,28H,9-10H2,1-4H3
InChIKeyFTELDLPHAPDPFC-UHFFFAOYSA-N
MW464.51 g/mol
LogP6.30
Rot. Bonds6

About 4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]pyran-2-one

4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]pyran-2-one (PubChem CID 118410611) has the molecular formula C24H23F3O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is 4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]pyran-2-one
PubChem CID118410611
Molecular FormulaC24H23F3O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC Name4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]pyran-2-one
SMILESCOc1cc(C)cc(C)c1-c1c(O)c(C)c(CCSc2ccc(C(F)(F)F)cc2)oc1=O
InChIInChI=1S/C24H23F3O4S/c1-13-11-14(2)20(19(12-13)30-4)21-22(28)15(3)18(31-23(21)29)9-10-32-17-7-5-16(6-8-17)24(25,26)27/h5-8,11-12,28H,9-10H2,1-4H3
InChIKeyFTELDLPHAPDPFC-UHFFFAOYSA-N
XLogP6.30
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2,3-Dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]propanoic acid
CID 137661388
2-[2-Fluoro-4-[4-(4-phenoxy-2-propylphenoxy)butylsulfanyl]phenyl]acetic acid
CID 17894602
3-[(2-Methylphenyl)methylsulfanyl]-5-(trifluoromethoxy)benzoic acid
CID 21542176
2-[(3-Methylphenyl)methylsulfanyl]-5-(trifluoromethoxy)benzoic acid
CID 21542185
2-[(3-Methoxyphenyl)methylsulfonyl]-5-(trifluoromethyl)benzoic acid
CID 21542229
2-[(3-Methoxyphenyl)methylsulfinyl]-5-(trifluoromethyl)benzoic acid
CID 21542357
1-[4-[[3-[[4-(Trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid
CID 22504713
1-[4-[[2-[[4-(Trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid
CID 22504751
(6-Methoxy-2'-phenylsulfanylmethyl-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid
CID 45136825
2-[3-[2-(Benzylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 45280293
2-[3-[2-(Tert-butylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 45280294
2-[4-Methoxy-3-[2-(2,2,2-trifluoroethylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 45280296

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]pyran-2-one?
The IUPAC name of 4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]pyran-2-one (CID 118410611) is 4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]pyran-2-one is COc1cc(C)cc(C)c1-c1c(O)c(C)c(CCSc2ccc(C(F)(F)F)cc2)oc1=O.
What is the InChIKey of 4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]pyran-2-one?
The InChIKey is FTELDLPHAPDPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3O4S/c1-13-11-14(2)20(19(12-13)30-4)21-22(28)15(3)18(31-23(21)29)9-10-32-17-7-5-16(6-8-17)24(25,26)27/h5-8,11-12,28H,9-10H2,1-4H3.
What are the key properties of 4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]pyran-2-one?
4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]pyran-2-one has a molecular weight of 464.51 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]pyran-2-one is sourced from PubChem (CID 118410611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).