2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylnaphthalen-1-yl]oxyacetic acid

C27H21F3O4S — CID 10163853

IUPAC2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylnaphthalen-1-yl]oxyacetic acid
SMILESCc1cc(Sc2ccc(OCC(=O)O)c3ccccc23)ccc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H21F3O4S/c1-17-14-20(10-11-23(17)33-15-18-6-8-19(9-7-18)27(28,29)30)35-25-13-12-24(34-16-26(31)32)21-4-2-3-5-22(21)25/h2-14H,15-16H2,1H3,(H,31,32)
InChIKeyXTZZPHJQDMWVNX-UHFFFAOYSA-N
MW498.52 g/mol
LogP7.36
Rot. Bonds8

About 2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylnaphthalen-1-yl]oxyacetic acid

2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylnaphthalen-1-yl]oxyacetic acid (PubChem CID 10163853) has the molecular formula C27H21F3O4S and a molecular weight of 498.52 g/mol. Its IUPAC name is 2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylnaphthalen-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylnaphthalen-1-yl]oxyacetic acid
PubChem CID10163853
Molecular FormulaC27H21F3O4S
Molecular Weight498.52 g/mol
Exact Mass498.11
IUPAC Name2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylnaphthalen-1-yl]oxyacetic acid
SMILESCc1cc(Sc2ccc(OCC(=O)O)c3ccccc23)ccc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H21F3O4S/c1-17-14-20(10-11-23(17)33-15-18-6-8-19(9-7-18)27(28,29)30)35-25-13-12-24(34-16-26(31)32)21-4-2-3-5-22(21)25/h2-14H,15-16H2,1H3,(H,31,32)
InChIKeyXTZZPHJQDMWVNX-UHFFFAOYSA-N
XLogP7.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylnaphthalen-1-yl]oxyacetic acid?
The IUPAC name of 2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylnaphthalen-1-yl]oxyacetic acid (CID 10163853) is 2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylnaphthalen-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylnaphthalen-1-yl]oxyacetic acid?
The canonical SMILES for 2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylnaphthalen-1-yl]oxyacetic acid is Cc1cc(Sc2ccc(OCC(=O)O)c3ccccc23)ccc1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylnaphthalen-1-yl]oxyacetic acid?
The InChIKey is XTZZPHJQDMWVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3O4S/c1-17-14-20(10-11-23(17)33-15-18-6-8-19(9-7-18)27(28,29)30)35-25-13-12-24(34-16-26(31)32)21-4-2-3-5-22(21)25/h2-14H,15-16H2,1H3,(H,31,32).
What are the key properties of 2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylnaphthalen-1-yl]oxyacetic acid?
2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylnaphthalen-1-yl]oxyacetic acid has a molecular weight of 498.52 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylnaphthalen-1-yl]oxyacetic acid is sourced from PubChem (CID 10163853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).