4-hydroxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one

C24H25F3O4S — CID 90196408

IUPAC4-hydroxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
SMILESCc1cc(C)c(C2=C(O)CC(C(C)CSc3ccc(OC(F)(F)F)cc3)OC2=O)c(C)c1
InChIInChI=1S/C24H25F3O4S/c1-13-9-14(2)21(15(3)10-13)22-19(28)11-20(30-23(22)29)16(4)12-32-18-7-5-17(6-8-18)31-24(25,26)27/h5-10,16,20,28H,11-12H2,1-4H3
InChIKeyBUXBXMGYHCNPQI-UHFFFAOYSA-N
MW466.52 g/mol
LogP6.52
Rot. Bonds6

About 4-hydroxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one

4-hydroxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one (PubChem CID 90196408) has the molecular formula C24H25F3O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is 4-hydroxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
PubChem CID90196408
Molecular FormulaC24H25F3O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC Name4-hydroxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
SMILESCc1cc(C)c(C2=C(O)CC(C(C)CSc3ccc(OC(F)(F)F)cc3)OC2=O)c(C)c1
InChIInChI=1S/C24H25F3O4S/c1-13-9-14(2)21(15(3)10-13)22-19(28)11-20(30-23(22)29)16(4)12-32-18-7-5-17(6-8-18)31-24(25,26)27/h5-10,16,20,28H,11-12H2,1-4H3
InChIKeyBUXBXMGYHCNPQI-UHFFFAOYSA-N
XLogP6.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The IUPAC name of 4-hydroxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one (CID 90196408) is 4-hydroxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-hydroxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 4-hydroxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one is Cc1cc(C)c(C2=C(O)CC(C(C)CSc3ccc(OC(F)(F)F)cc3)OC2=O)c(C)c1.
What is the InChIKey of 4-hydroxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The InChIKey is BUXBXMGYHCNPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3O4S/c1-13-9-14(2)21(15(3)10-13)22-19(28)11-20(30-23(22)29)16(4)12-32-18-7-5-17(6-8-18)31-24(25,26)27/h5-10,16,20,28H,11-12H2,1-4H3.
What are the key properties of 4-hydroxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
4-hydroxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one has a molecular weight of 466.52 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 90196408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).