6-[[4-[2,6-dimethyl-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene

C26H23F3O2S — CID 144792245

IUPAC6-[[4-[2,6-dimethyl-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene
SMILESCc1cc(OC(F)(F)F)cc(C)c1-c1cccc2c1CCC2Oc1ccc2c(c1)SCC2
InChIInChI=1S/C26H23F3O2S/c1-15-12-19(31-26(27,28)29)13-16(2)25(15)22-5-3-4-21-20(22)8-9-23(21)30-18-7-6-17-10-11-32-24(17)14-18/h3-7,12-14,23H,8-11H2,1-2H3
InChIKeyMFRVTNBTTPINQB-UHFFFAOYSA-N
MW456.53 g/mol
LogP7.58
Rot. Bonds4

About 6-[[4-[2,6-dimethyl-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene

6-[[4-[2,6-dimethyl-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene (PubChem CID 144792245) has the molecular formula C26H23F3O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is 6-[[4-[2,6-dimethyl-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name6-[[4-[2,6-dimethyl-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene
PubChem CID144792245
Molecular FormulaC26H23F3O2S
Molecular Weight456.53 g/mol
Exact Mass456.14
IUPAC Name6-[[4-[2,6-dimethyl-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene
SMILESCc1cc(OC(F)(F)F)cc(C)c1-c1cccc2c1CCC2Oc1ccc2c(c1)SCC2
InChIInChI=1S/C26H23F3O2S/c1-15-12-19(31-26(27,28)29)13-16(2)25(15)22-5-3-4-21-20(22)8-9-23(21)30-18-7-6-17-10-11-32-24(17)14-18/h3-7,12-14,23H,8-11H2,1-2H3
InChIKeyMFRVTNBTTPINQB-UHFFFAOYSA-N
XLogP7.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-[[4-[2,6-dimethyl-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene with MolForge

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Related Compounds

acetic acid;6-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene
CID 144792270
acetic acid;6-[[4-[4-(3-ethylsulfanylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene
CID 144792289
5-[4-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-oxazol-3-one
CID 52919103
2-[6-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121408293
2-[6-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
CID 123198072
5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
CID 67121856
acetic acid;6-[[4-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]-5-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridine
CID 144792241
(1S)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-ol
CID 126511663
2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71059185
5-[4-[[(1R)-4-(3-fluoro-4-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 123743883
6-[[4-(4-butoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridine;ethyl acetate
CID 144792235
5-[4-[[(1R)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one
CID 67973087

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2,6-dimethyl-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 6-[[4-[2,6-dimethyl-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene (CID 144792245) is 6-[[4-[2,6-dimethyl-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 6-[[4-[2,6-dimethyl-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 6-[[4-[2,6-dimethyl-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene is Cc1cc(OC(F)(F)F)cc(C)c1-c1cccc2c1CCC2Oc1ccc2c(c1)SCC2.
What is the InChIKey of 6-[[4-[2,6-dimethyl-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene?
The InChIKey is MFRVTNBTTPINQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3O2S/c1-15-12-19(31-26(27,28)29)13-16(2)25(15)22-5-3-4-21-20(22)8-9-23(21)30-18-7-6-17-10-11-32-24(17)14-18/h3-7,12-14,23H,8-11H2,1-2H3.
What are the key properties of 6-[[4-[2,6-dimethyl-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene?
6-[[4-[2,6-dimethyl-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene has a molecular weight of 456.53 g/mol, XLogP of 7.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2,6-dimethyl-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 144792245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).