[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] butanoate

C28H33F3O3S — CID 91156647

IUPAC[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] butanoate
SMILESCCCCC(CCSc1ccc(OC(=O)CCC)c(C)c1)c1oc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C28H33F3O3S/c1-5-7-9-20(27-19(4)23-12-10-21(28(29,30)31)17-25(23)34-27)14-15-35-22-11-13-24(18(3)16-22)33-26(32)8-6-2/h10-13,16-17,20H,5-9,14-15H2,1-4H3
InChIKeyHIVWHROIHADZPH-UHFFFAOYSA-N
MW506.63 g/mol
LogP9.23
Rot. Bonds11

About [2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] butanoate

[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] butanoate (PubChem CID 91156647) has the molecular formula C28H33F3O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is [2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] butanoate.

Molecular Properties

Compound Name[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] butanoate
PubChem CID91156647
Molecular FormulaC28H33F3O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC Name[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] butanoate
SMILESCCCCC(CCSc1ccc(OC(=O)CCC)c(C)c1)c1oc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C28H33F3O3S/c1-5-7-9-20(27-19(4)23-12-10-21(28(29,30)31)17-25(23)34-27)14-15-35-22-11-13-24(18(3)16-22)33-26(32)8-6-2/h10-13,16-17,20H,5-9,14-15H2,1-4H3
InChIKeyHIVWHROIHADZPH-UHFFFAOYSA-N
XLogP9.23
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] butanoate?
The IUPAC name of [2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] butanoate (CID 91156647) is [2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] butanoate.
What is the SMILES notation for [2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] butanoate?
The canonical SMILES for [2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] butanoate is CCCCC(CCSc1ccc(OC(=O)CCC)c(C)c1)c1oc2cc(C(F)(F)F)ccc2c1C.
What is the InChIKey of [2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] butanoate?
The InChIKey is HIVWHROIHADZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3O3S/c1-5-7-9-20(27-19(4)23-12-10-21(28(29,30)31)17-25(23)34-27)14-15-35-22-11-13-24(18(3)16-22)33-26(32)8-6-2/h10-13,16-17,20H,5-9,14-15H2,1-4H3.
What are the key properties of [2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] butanoate?
[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] butanoate has a molecular weight of 506.63 g/mol, XLogP of 9.23, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] butanoate is sourced from PubChem (CID 91156647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).