2-[[5-methyl-7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid

C27H25F3O4S — CID 22280016

IUPAC2-[[5-methyl-7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
SMILESCc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c(c1OCC(=O)O)CCC2
InChIInChI=1S/C27H25F3O4S/c1-17-13-24(22-3-2-4-23(22)26(17)34-15-25(31)32)35-16-19-7-11-21(12-8-19)33-14-18-5-9-20(10-6-18)27(28,29)30/h5-13H,2-4,14-16H2,1H3,(H,31,32)
InChIKeyRWRTYMGJKGDYLQ-UHFFFAOYSA-N
MW502.55 g/mol
LogP6.84
Rot. Bonds9

About 2-[[5-methyl-7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid

2-[[5-methyl-7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid (PubChem CID 22280016) has the molecular formula C27H25F3O4S and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-[[5-methyl-7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-methyl-7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
PubChem CID22280016
Molecular FormulaC27H25F3O4S
Molecular Weight502.55 g/mol
Exact Mass502.14
IUPAC Name2-[[5-methyl-7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
SMILESCc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c(c1OCC(=O)O)CCC2
InChIInChI=1S/C27H25F3O4S/c1-17-13-24(22-3-2-4-23(22)26(17)34-15-25(31)32)35-16-19-7-11-21(12-8-19)33-14-18-5-9-20(10-6-18)27(28,29)30/h5-13H,2-4,14-16H2,1H3,(H,31,32)
InChIKeyRWRTYMGJKGDYLQ-UHFFFAOYSA-N
XLogP6.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-methyl-7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid (CID 22280016) is 2-[[5-methyl-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-[[5-methyl-7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-methyl-7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid is Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c(c1OCC(=O)O)CCC2.
What is the InChIKey of 2-[[5-methyl-7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The InChIKey is RWRTYMGJKGDYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O4S/c1-17-13-24(22-3-2-4-23(22)26(17)34-15-25(31)32)35-16-19-7-11-21(12-8-19)33-14-18-5-9-20(10-6-18)27(28,29)30/h5-13H,2-4,14-16H2,1H3,(H,31,32).
What are the key properties of 2-[[5-methyl-7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
2-[[5-methyl-7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid has a molecular weight of 502.55 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-7-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid is sourced from PubChem (CID 22280016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).