1-(2,4-dihydroxy-5-methylphenyl)-3-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one

C22H21F3O3S — CID 66884222

IUPAC1-(2,4-dihydroxy-5-methylphenyl)-3-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one
SMILESCCCc1c(CCC(=O)c2cc(C)c(O)cc2O)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H21F3O3S/c1-3-4-14-15-6-5-13(22(23,24)25)10-21(15)29-20(14)8-7-17(26)16-9-12(2)18(27)11-19(16)28/h5-6,9-11,27-28H,3-4,7-8H2,1-2H3
InChIKeySXBOOMMGJXYWNN-UHFFFAOYSA-N
MW422.47 g/mol
LogP6.41
Rot. Bonds6

About 1-(2,4-dihydroxy-5-methylphenyl)-3-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one

1-(2,4-dihydroxy-5-methylphenyl)-3-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one (PubChem CID 66884222) has the molecular formula C22H21F3O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-5-methylphenyl)-3-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-(2,4-dihydroxy-5-methylphenyl)-3-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one
PubChem CID66884222
Molecular FormulaC22H21F3O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC Name1-(2,4-dihydroxy-5-methylphenyl)-3-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one
SMILESCCCc1c(CCC(=O)c2cc(C)c(O)cc2O)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H21F3O3S/c1-3-4-14-15-6-5-13(22(23,24)25)10-21(15)29-20(14)8-7-17(26)16-9-12(2)18(27)11-19(16)28/h5-6,9-11,27-28H,3-4,7-8H2,1-2H3
InChIKeySXBOOMMGJXYWNN-UHFFFAOYSA-N
XLogP6.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.47
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-5-methylphenyl)-3-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one?
The IUPAC name of 1-(2,4-dihydroxy-5-methylphenyl)-3-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one (CID 66884222) is 1-(2,4-dihydroxy-5-methylphenyl)-3-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-(2,4-dihydroxy-5-methylphenyl)-3-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one?
The canonical SMILES for 1-(2,4-dihydroxy-5-methylphenyl)-3-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one is CCCc1c(CCC(=O)c2cc(C)c(O)cc2O)sc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 1-(2,4-dihydroxy-5-methylphenyl)-3-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one?
The InChIKey is SXBOOMMGJXYWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O3S/c1-3-4-14-15-6-5-13(22(23,24)25)10-21(15)29-20(14)8-7-17(26)16-9-12(2)18(27)11-19(16)28/h5-6,9-11,27-28H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(2,4-dihydroxy-5-methylphenyl)-3-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one?
1-(2,4-dihydroxy-5-methylphenyl)-3-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one has a molecular weight of 422.47 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxy-5-methylphenyl)-3-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one is sourced from PubChem (CID 66884222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).