methyl 2-[[7-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate

C27H25F3O3S — CID 20827068

IUPACmethyl 2-[[7-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
SMILESCOC(=O)COc1ccc(SCCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2
InChIInChI=1S/C27H25F3O3S/c1-32-26(31)17-33-24-13-14-25(23-4-2-3-22(23)24)34-16-15-18-5-7-19(8-6-18)20-9-11-21(12-10-20)27(28,29)30/h5-14H,2-4,15-17H2,1H3
InChIKeyDNASJQNRLJMRPG-UHFFFAOYSA-N
MW486.56 g/mol
LogP6.75
Rot. Bonds8

About methyl 2-[[7-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate

methyl 2-[[7-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate (PubChem CID 20827068) has the molecular formula C27H25F3O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is methyl 2-[[7-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[7-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
PubChem CID20827068
Molecular FormulaC27H25F3O3S
Molecular Weight486.56 g/mol
Exact Mass486.15
IUPAC Namemethyl 2-[[7-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
SMILESCOC(=O)COc1ccc(SCCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2
InChIInChI=1S/C27H25F3O3S/c1-32-26(31)17-33-24-13-14-25(23-4-2-3-22(23)24)34-16-15-18-5-7-19(8-6-18)20-9-11-21(12-10-20)27(28,29)30/h5-14H,2-4,15-17H2,1H3
InChIKeyDNASJQNRLJMRPG-UHFFFAOYSA-N
XLogP6.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate?
The IUPAC name of methyl 2-[[7-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate (CID 20827068) is methyl 2-[[7-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[7-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[7-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate is COC(=O)COc1ccc(SCCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2.
What is the InChIKey of methyl 2-[[7-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate?
The InChIKey is DNASJQNRLJMRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O3S/c1-32-26(31)17-33-24-13-14-25(23-4-2-3-22(23)24)34-16-15-18-5-7-19(8-6-18)20-9-11-21(12-10-20)27(28,29)30/h5-14H,2-4,15-17H2,1H3.
What are the key properties of methyl 2-[[7-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate?
methyl 2-[[7-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate has a molecular weight of 486.56 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate is sourced from PubChem (CID 20827068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).