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

C26H29F3O3S — CID 90908129

IUPAC[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] acetate
SMILESCCCCC(CCSc1ccc(OC(C)=O)c(C)c1)c1oc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C26H29F3O3S/c1-5-6-7-19(12-13-33-21-9-11-23(16(2)14-21)31-18(4)30)25-17(3)22-10-8-20(26(27,28)29)15-24(22)32-25/h8-11,14-15,19H,5-7,12-13H2,1-4H3
InChIKeyGVVRHLSNCPXIAF-UHFFFAOYSA-N
MW478.58 g/mol
LogP8.45
Rot. Bonds9

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

[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] acetate (PubChem CID 90908129) has the molecular formula C26H29F3O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is [2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] acetate
PubChem CID90908129
Molecular FormulaC26H29F3O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] acetate
SMILESCCCCC(CCSc1ccc(OC(C)=O)c(C)c1)c1oc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C26H29F3O3S/c1-5-6-7-19(12-13-33-21-9-11-23(16(2)14-21)31-18(4)30)25-17(3)22-10-8-20(26(27,28)29)15-24(22)32-25/h8-11,14-15,19H,5-7,12-13H2,1-4H3
InChIKeyGVVRHLSNCPXIAF-UHFFFAOYSA-N
XLogP8.45
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 58.45
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] acetate?
The IUPAC name of [2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] acetate (CID 90908129) is [2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] acetate.
What is the SMILES notation for [2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] acetate?
The canonical SMILES for [2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] acetate is CCCCC(CCSc1ccc(OC(C)=O)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] acetate?
The InChIKey is GVVRHLSNCPXIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3O3S/c1-5-6-7-19(12-13-33-21-9-11-23(16(2)14-21)31-18(4)30)25-17(3)22-10-8-20(26(27,28)29)15-24(22)32-25/h8-11,14-15,19H,5-7,12-13H2,1-4H3.
What are the key properties of [2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] acetate?
[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] acetate has a molecular weight of 478.58 g/mol, XLogP of 8.45, 9 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] acetate is sourced from PubChem (CID 90908129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).