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

C₂₆H₂₂F₄O₄S — CID 23628247

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

2-[[7-[[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid (PubChem CID 23628247) has the molecular formula C₂₆H₂₂F₄O₄S and a molecular weight of 506.52 g/mol. Its IUPAC name is 2-[[7-[[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[7-[[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
• PubChem CID: 23628247
• Molecular Formula: C₂₆H₂₂F₄O₄S
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.12
• IUPAC Name: 2-[[7-[[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
• SMILES: O=C(O)COc1ccc(SCc2cc(F)ccc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
• InChI: InChI=1S/C26H22F4O4S/c27-19-8-9-22(33-13-16-4-6-18(7-5-16)26(28,29)30)17(12-19)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)
• InChIKey: OKTZSQCGQXXCKS-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?

The IUPAC name of 2-[[7-[[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid (CID 23628247) is 2-[[7-[[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[7-[[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?

The canonical SMILES for 2-[[7-[[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid is O=C(O)COc1ccc(SCc2cc(F)ccc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2.

What is the InChIKey of 2-[[7-[[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?

The InChIKey is OKTZSQCGQXXCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4O4S/c27-19-8-9-22(33-13-16-4-6-18(7-5-16)26(28,29)30)17(12-19)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-[[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?

2-[[7-[[5-fluoro-2-[[4-(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-[[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid is sourced from PubChem (CID 23628247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 23628247 — identifiers, structure, computed properties (public domain)

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