2-[4-[1-[6-(4-cyanophenyl)-2-pyridinyl]pentoxy]-2-ethylphenoxy]acetic acid;2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid

C54H56F3N3O8 — CID 160691882

IUPAC2-[4-[1-[6-(4-cyanophenyl)-2-pyridinyl]pentoxy]-2-ethylphenoxy]acetic acid;2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid
SMILESCCCCC(Oc1ccc(OCC(=O)O)c(CC)c1)c1cccc(-c2ccc(C#N)cc2)n1.CCCCC(Oc1ccc(OCC(=O)O)c(CC)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C27H28F3NO4.C27H28N2O4/c1-3-5-9-25(35-21-14-15-24(18(4-2)16-21)34-17-26(32)33)23-8-6-7-22(31-23)19-10-12-20(13-11-19)27(28,29)30;1-3-5-9-26(33-22-14-15-25(20(4-2)16-22)32-18-27(30)31)24-8-6-7-23(29-24)21-12-10-19(17-28)11-13-21/h6-8,10-16,25H,3-5,9,17H2,1-2H3,(H,32,33);6-8,10-16,26H,3-5,9,18H2,1-2H3,(H,30,31)
InChIKeyRPMWRZRJGYOSMI-UHFFFAOYSA-N
MW932.05 g/mol
LogP13.06
Rot. Bonds22

About 2-[4-[1-[6-(4-cyanophenyl)-2-pyridinyl]pentoxy]-2-ethylphenoxy]acetic acid;2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid

2-[4-[1-[6-(4-cyanophenyl)-2-pyridinyl]pentoxy]-2-ethylphenoxy]acetic acid;2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid (PubChem CID 160691882) has the molecular formula C54H56F3N3O8 and a molecular weight of 932.05 g/mol. Its IUPAC name is 2-[4-[1-[6-(4-cyanophenyl)-2-pyridinyl]pentoxy]-2-ethylphenoxy]acetic acid;2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[6-(4-cyanophenyl)-2-pyridinyl]pentoxy]-2-ethylphenoxy]acetic acid;2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid
PubChem CID160691882
Molecular FormulaC54H56F3N3O8
Molecular Weight932.05 g/mol
Exact Mass931.40
IUPAC Name2-[4-[1-[6-(4-cyanophenyl)-2-pyridinyl]pentoxy]-2-ethylphenoxy]acetic acid;2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid
SMILESCCCCC(Oc1ccc(OCC(=O)O)c(CC)c1)c1cccc(-c2ccc(C#N)cc2)n1.CCCCC(Oc1ccc(OCC(=O)O)c(CC)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C27H28F3NO4.C27H28N2O4/c1-3-5-9-25(35-21-14-15-24(18(4-2)16-21)34-17-26(32)33)23-8-6-7-22(31-23)19-10-12-20(13-11-19)27(28,29)30;1-3-5-9-26(33-22-14-15-25(20(4-2)16-22)32-18-27(30)31)24-8-6-7-23(29-24)21-12-10-19(17-28)11-13-21/h6-8,10-16,25H,3-5,9,17H2,1-2H3,(H,32,33);6-8,10-16,26H,3-5,9,18H2,1-2H3,(H,30,31)
InChIKeyRPMWRZRJGYOSMI-UHFFFAOYSA-N
XLogP13.06
TPSA161.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.05
LogP ≤ 513.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[1-[6-(4-cyanophenyl)-2-pyridinyl]pentoxy]-2-ethylphenoxy]acetic acid;2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[6-(4-cyanophenyl)-2-pyridinyl]pentoxy]-2-ethylphenoxy]acetic acid;2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid?
The IUPAC name of 2-[4-[1-[6-(4-cyanophenyl)-2-pyridinyl]pentoxy]-2-ethylphenoxy]acetic acid;2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid (CID 160691882) is 2-[4-[1-[6-(4-cyanophenyl)-2-pyridinyl]pentoxy]-2-ethylphenoxy]acetic acid;2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-[6-(4-cyanophenyl)-2-pyridinyl]pentoxy]-2-ethylphenoxy]acetic acid;2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-[6-(4-cyanophenyl)-2-pyridinyl]pentoxy]-2-ethylphenoxy]acetic acid;2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid is CCCCC(Oc1ccc(OCC(=O)O)c(CC)c1)c1cccc(-c2ccc(C#N)cc2)n1.CCCCC(Oc1ccc(OCC(=O)O)c(CC)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[4-[1-[6-(4-cyanophenyl)-2-pyridinyl]pentoxy]-2-ethylphenoxy]acetic acid;2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid?
The InChIKey is RPMWRZRJGYOSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO4.C27H28N2O4/c1-3-5-9-25(35-21-14-15-24(18(4-2)16-21)34-17-26(32)33)23-8-6-7-22(31-23)19-10-12-20(13-11-19)27(28,29)30;1-3-5-9-26(33-22-14-15-25(20(4-2)16-22)32-18-27(30)31)24-8-6-7-23(29-24)21-12-10-19(17-28)11-13-21/h6-8,10-16,25H,3-5,9,17H2,1-2H3,(H,32,33);6-8,10-16,26H,3-5,9,18H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[1-[6-(4-cyanophenyl)-2-pyridinyl]pentoxy]-2-ethylphenoxy]acetic acid;2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid?
2-[4-[1-[6-(4-cyanophenyl)-2-pyridinyl]pentoxy]-2-ethylphenoxy]acetic acid;2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid has a molecular weight of 932.05 g/mol, XLogP of 13.06, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[6-(4-cyanophenyl)-2-pyridinyl]pentoxy]-2-ethylphenoxy]acetic acid;2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid is sourced from PubChem (CID 160691882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).