2-[2-methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid

C28H24F3NO4S — CID 10208553

IUPAC2-[2-methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)oc2CCc2ccncc2)ccc1OCC(=O)O
InChIInChI=1S/C28H24F3NO4S/c1-18-14-23(7-9-24(18)35-16-27(33)34)37-17-21-15-26(20-3-5-22(6-4-20)28(29,30)31)36-25(21)8-2-19-10-12-32-13-11-19/h3-7,9-15H,2,8,16-17H2,1H3,(H,33,34)
InChIKeyLYPRKVCRJMWTGM-UHFFFAOYSA-N
MW527.56 g/mol
LogP7.21
Rot. Bonds10

About 2-[2-methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 10208553) has the molecular formula C28H24F3NO4S and a molecular weight of 527.56 g/mol. Its IUPAC name is 2-[2-methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID10208553
Molecular FormulaC28H24F3NO4S
Molecular Weight527.56 g/mol
Exact Mass527.14
IUPAC Name2-[2-methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)oc2CCc2ccncc2)ccc1OCC(=O)O
InChIInChI=1S/C28H24F3NO4S/c1-18-14-23(7-9-24(18)35-16-27(33)34)37-17-21-15-26(20-3-5-22(6-4-20)28(29,30)31)36-25(21)8-2-19-10-12-32-13-11-19/h3-7,9-15H,2,8,16-17H2,1H3,(H,33,34)
InChIKeyLYPRKVCRJMWTGM-UHFFFAOYSA-N
XLogP7.21
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.56
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid (CID 10208553) is 2-[2-methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)oc2CCc2ccncc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is LYPRKVCRJMWTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO4S/c1-18-14-23(7-9-24(18)35-16-27(33)34)37-17-21-15-26(20-3-5-22(6-4-20)28(29,30)31)36-25(21)8-2-19-10-12-32-13-11-19/h3-7,9-15H,2,8,16-17H2,1H3,(H,33,34).
What are the key properties of 2-[2-methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 527.56 g/mol, XLogP of 7.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10208553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).