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

C26H22F4O4S — CID 22280047

IUPAC2-[[7-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc(SCc2ccc(OCc3ccc(F)cc3C(F)(F)F)cc2)c2c1CCC2
InChIInChI=1S/C26H22F4O4S/c27-18-7-6-17(22(12-18)26(28,29)30)13-33-19-8-4-16(5-9-19)15-35-24-11-10-23(34-14-25(31)32)20-2-1-3-21(20)24/h4-12H,1-3,13-15H2,(H,31,32)
InChIKeyPIWIBUHURPMRHK-UHFFFAOYSA-N
MW506.52 g/mol
LogP6.67
Rot. Bonds9

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

2-[[7-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid (PubChem CID 22280047) has the molecular formula C26H22F4O4S and a molecular weight of 506.52 g/mol. Its IUPAC name is 2-[[7-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[7-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
PubChem CID22280047
Molecular FormulaC26H22F4O4S
Molecular Weight506.52 g/mol
Exact Mass506.12
IUPAC Name2-[[7-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc(SCc2ccc(OCc3ccc(F)cc3C(F)(F)F)cc2)c2c1CCC2
InChIInChI=1S/C26H22F4O4S/c27-18-7-6-17(22(12-18)26(28,29)30)13-33-19-8-4-16(5-9-19)15-35-24-11-10-23(34-14-25(31)32)20-2-1-3-21(20)24/h4-12H,1-3,13-15H2,(H,31,32)
InChIKeyPIWIBUHURPMRHK-UHFFFAOYSA-N
XLogP6.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 56.67
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-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[7-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid (CID 22280047) is 2-[[7-[[4-[[4-fluoro-2-(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-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[7-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid is O=C(O)COc1ccc(SCc2ccc(OCc3ccc(F)cc3C(F)(F)F)cc2)c2c1CCC2.
What is the InChIKey of 2-[[7-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The InChIKey is PIWIBUHURPMRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4O4S/c27-18-7-6-17(22(12-18)26(28,29)30)13-33-19-8-4-16(5-9-19)15-35-24-11-10-23(34-14-25(31)32)20-2-1-3-21(20)24/h4-12H,1-3,13-15H2,(H,31,32).
What are the key properties of 2-[[7-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
2-[[7-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid has a molecular weight of 506.52 g/mol, XLogP of 6.67, 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-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid is sourced from PubChem (CID 22280047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).