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

C26H23F3O4S — CID 22280001

IUPAC2-[[7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2
InChIInChI=1S/C26H23F3O4S/c27-26(28,29)19-8-4-17(5-9-19)14-32-20-10-6-18(7-11-20)16-34-24-13-12-23(33-15-25(30)31)21-2-1-3-22(21)24/h4-13H,1-3,14-16H2,(H,30,31)
InChIKeyIVINVXPMKZERSK-UHFFFAOYSA-N
MW488.53 g/mol
LogP6.53
Rot. Bonds9

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

2-[[7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid (PubChem CID 22280001) has the molecular formula C26H23F3O4S and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[[7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
PubChem CID22280001
Molecular FormulaC26H23F3O4S
Molecular Weight488.53 g/mol
Exact Mass488.13
IUPAC Name2-[[7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2
InChIInChI=1S/C26H23F3O4S/c27-26(28,29)19-8-4-17(5-9-19)14-32-20-10-6-18(7-11-20)16-34-24-13-12-23(33-15-25(30)31)21-2-1-3-22(21)24/h4-13H,1-3,14-16H2,(H,30,31)
InChIKeyIVINVXPMKZERSK-UHFFFAOYSA-N
XLogP6.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid (CID 22280001) is 2-[[7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid is O=C(O)COc1ccc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2.
What is the InChIKey of 2-[[7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The InChIKey is IVINVXPMKZERSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3O4S/c27-26(28,29)19-8-4-17(5-9-19)14-32-20-10-6-18(7-11-20)16-34-24-13-12-23(33-15-25(30)31)21-2-1-3-22(21)24/h4-13H,1-3,14-16H2,(H,30,31).
What are the key properties of 2-[[7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
2-[[7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid has a molecular weight of 488.53 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid is sourced from PubChem (CID 22280001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).