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

C26H22F4O4S — CID 22280122

IUPAC2-[[7-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc(SCc2ccc(OCc3ccc(F)c(C(F)(F)F)c3)cc2)c2c1CCC2
InChIInChI=1S/C26H22F4O4S/c27-22-9-6-17(12-21(22)26(28,29)30)13-33-18-7-4-16(5-8-18)15-35-24-11-10-23(34-14-25(31)32)19-2-1-3-20(19)24/h4-12H,1-3,13-15H2,(H,31,32)
InChIKeyMNJGBPCXRHBVRS-UHFFFAOYSA-N
MW506.52 g/mol
LogP6.67
Rot. Bonds9

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

2-[[7-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid (PubChem CID 22280122) has the molecular formula C26H22F4O4S and a molecular weight of 506.52 g/mol. Its IUPAC name is 2-[[7-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[7-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
PubChem CID22280122
Molecular FormulaC26H22F4O4S
Molecular Weight506.52 g/mol
Exact Mass506.12
IUPAC Name2-[[7-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc(SCc2ccc(OCc3ccc(F)c(C(F)(F)F)c3)cc2)c2c1CCC2
InChIInChI=1S/C26H22F4O4S/c27-22-9-6-17(12-21(22)26(28,29)30)13-33-18-7-4-16(5-8-18)15-35-24-11-10-23(34-14-25(31)32)19-2-1-3-20(19)24/h4-12H,1-3,13-15H2,(H,31,32)
InChIKeyMNJGBPCXRHBVRS-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

Analyze 2-[[7-[[4-[[4-fluoro-3-(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-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
methyl 2-[[7-[[4-[[4-[(E)-prop-1-enyl]phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 142816051
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
2-[(7-thiocyanato-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid
CID 22504786
methyl 2-[[7-[[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 20770866
methyl 2-[[7-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 20827077
2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 22280076
5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid
CID 24994056
1-O-methyl 2-O-(2-methylpropyl) 6-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68500236
1-benzylsulfanyl-2-fluoro-4-phenylmethoxybenzene
CID 167488738
2-[[7-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
CID 22504803

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[7-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid (CID 22280122) is 2-[[7-[[4-[[4-fluoro-3-(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-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[7-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid is O=C(O)COc1ccc(SCc2ccc(OCc3ccc(F)c(C(F)(F)F)c3)cc2)c2c1CCC2.
What is the InChIKey of 2-[[7-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The InChIKey is MNJGBPCXRHBVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4O4S/c27-22-9-6-17(12-21(22)26(28,29)30)13-33-18-7-4-16(5-8-18)15-35-24-11-10-23(34-14-25(31)32)19-2-1-3-20(19)24/h4-12H,1-3,13-15H2,(H,31,32).
What are the key properties of 2-[[7-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
2-[[7-[[4-[[4-fluoro-3-(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-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid is sourced from PubChem (CID 22280122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).