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

C53H48F6O9S2 — CID 87953253

IUPAC2-[[7-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid;2-[[7-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
SMILESCOc1ccc(CSc2ccc(OCC(=O)O)c3c2CCC3)cc1OCc1ccc(C(F)(F)F)cc1.O=C(O)COc1ccc(SCc2cccc(OCc3ccc(C(F)(F)F)cc3)c2)c2c1CCC2
InChIInChI=1S/C27H25F3O5S.C26H23F3O4S/c1-33-23-10-7-18(13-24(23)34-14-17-5-8-19(9-6-17)27(28,29)30)16-36-25-12-11-22(35-15-26(31)32)20-3-2-4-21(20)25;27-26(28,29)19-9-7-17(8-10-19)14-32-20-4-1-3-18(13-20)16-34-24-12-11-23(33-15-25(30)31)21-5-2-6-22(21)24/h5-13H,2-4,14-16H2,1H3,(H,31,32);1,3-4,7-13H,2,5-6,14-16H2,(H,30,31)
InChIKeyGKJDJHJJAMJEFM-UHFFFAOYSA-N
MW1007.08 g/mol
LogP13.07
Rot. Bonds19

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

2-[[7-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid;2-[[7-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid (PubChem CID 87953253) has the molecular formula C53H48F6O9S2 and a molecular weight of 1007.08 g/mol. Its IUPAC name is 2-[[7-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid;2-[[7-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[7-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid;2-[[7-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
PubChem CID87953253
Molecular FormulaC53H48F6O9S2
Molecular Weight1007.08 g/mol
Exact Mass1006.26
IUPAC Name2-[[7-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid;2-[[7-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
SMILESCOc1ccc(CSc2ccc(OCC(=O)O)c3c2CCC3)cc1OCc1ccc(C(F)(F)F)cc1.O=C(O)COc1ccc(SCc2cccc(OCc3ccc(C(F)(F)F)cc3)c2)c2c1CCC2
InChIInChI=1S/C27H25F3O5S.C26H23F3O4S/c1-33-23-10-7-18(13-24(23)34-14-17-5-8-19(9-6-17)27(28,29)30)16-36-25-12-11-22(35-15-26(31)32)20-3-2-4-21(20)25;27-26(28,29)19-9-7-17(8-10-19)14-32-20-4-1-3-18(13-20)16-34-24-12-11-23(33-15-25(30)31)21-5-2-6-22(21)24/h5-13H,2-4,14-16H2,1H3,(H,31,32);1,3-4,7-13H,2,5-6,14-16H2,(H,30,31)
InChIKeyGKJDJHJJAMJEFM-UHFFFAOYSA-N
XLogP13.07
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.08
LogP ≤ 513.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[[7-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
CID 22280122
methyl 2-[[7-[[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 20827092
methyl 2-[[7-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 20827077
2-[[4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 22280082
2-[[7-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
CID 22280211
methyl 2-[[7-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 20827073
methyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 142816051
methyl 2-[5-methoxy-2-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate
CID 20827045
2-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetamide
CID 60605202
2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanone
CID 83951245
2-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene
CID 177493638
[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46413267

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid;2-[[7-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[7-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid;2-[[7-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid (CID 87953253) is 2-[[7-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid;2-[[7-[[3-[[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-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid;2-[[7-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[7-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid;2-[[7-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid is COc1ccc(CSc2ccc(OCC(=O)O)c3c2CCC3)cc1OCc1ccc(C(F)(F)F)cc1.O=C(O)COc1ccc(SCc2cccc(OCc3ccc(C(F)(F)F)cc3)c2)c2c1CCC2.
What is the InChIKey of 2-[[7-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid;2-[[7-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The InChIKey is GKJDJHJJAMJEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O5S.C26H23F3O4S/c1-33-23-10-7-18(13-24(23)34-14-17-5-8-19(9-6-17)27(28,29)30)16-36-25-12-11-22(35-15-26(31)32)20-3-2-4-21(20)25;27-26(28,29)19-9-7-17(8-10-19)14-32-20-4-1-3-18(13-20)16-34-24-12-11-23(33-15-25(30)31)21-5-2-6-22(21)24/h5-13H,2-4,14-16H2,1H3,(H,31,32);1,3-4,7-13H,2,5-6,14-16H2,(H,30,31).
What are the key properties of 2-[[7-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid;2-[[7-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
2-[[7-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid;2-[[7-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid has a molecular weight of 1007.08 g/mol, XLogP of 13.07, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid;2-[[7-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid is sourced from PubChem (CID 87953253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).