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

C27H25F3O4S — CID 20827069

IUPACmethyl 2-[[7-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
SMILESCOC(=O)COc1ccc(SCc2ccccc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
InChIInChI=1S/C27H25F3O4S/c1-32-26(31)16-34-24-13-14-25(22-7-4-6-21(22)24)35-17-19-5-2-3-8-23(19)33-15-18-9-11-20(12-10-18)27(28,29)30/h2-3,5,8-14H,4,6-7,15-17H2,1H3
InChIKeyNGRZOPVOIQFFGR-UHFFFAOYSA-N
MW502.55 g/mol
LogP6.62
Rot. Bonds9

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

methyl 2-[[7-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate (PubChem CID 20827069) has the molecular formula C27H25F3O4S and a molecular weight of 502.55 g/mol. Its IUPAC name is methyl 2-[[7-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[7-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
PubChem CID20827069
Molecular FormulaC27H25F3O4S
Molecular Weight502.55 g/mol
Exact Mass502.14
IUPAC Namemethyl 2-[[7-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
SMILESCOC(=O)COc1ccc(SCc2ccccc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
InChIInChI=1S/C27H25F3O4S/c1-32-26(31)16-34-24-13-14-25(22-7-4-6-21(22)24)35-17-19-5-2-3-8-23(19)33-15-18-9-11-20(12-10-18)27(28,29)30/h2-3,5,8-14H,4,6-7,15-17H2,1H3
InChIKeyNGRZOPVOIQFFGR-UHFFFAOYSA-N
XLogP6.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate?
The IUPAC name of methyl 2-[[7-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate (CID 20827069) is methyl 2-[[7-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[7-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[7-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate is COC(=O)COc1ccc(SCc2ccccc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2.
What is the InChIKey of methyl 2-[[7-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate?
The InChIKey is NGRZOPVOIQFFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O4S/c1-32-26(31)16-34-24-13-14-25(22-7-4-6-21(22)24)35-17-19-5-2-3-8-23(19)33-15-18-9-11-20(12-10-18)27(28,29)30/h2-3,5,8-14H,4,6-7,15-17H2,1H3.
What are the key properties of methyl 2-[[7-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate?
methyl 2-[[7-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate has a molecular weight of 502.55 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate is sourced from PubChem (CID 20827069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).