3-[3-ethoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid

C57H62F6N2O7 — CID 87960010

IUPAC3-[3-ethoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
SMILESCCCCC(Oc1ccc(CCC(=O)O)cc1CCC)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CCCCC(Oc1ccc(CCC(=O)O)cc1OCC)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C29H32F3NO3.C28H30F3NO4/c1-3-5-10-27(36-26-17-11-20(12-18-28(34)35)19-22(26)7-4-2)25-9-6-8-24(33-25)21-13-15-23(16-14-21)29(30,31)32;1-3-5-9-24(36-25-16-10-19(11-17-27(33)34)18-26(25)35-4-2)23-8-6-7-22(32-23)20-12-14-21(15-13-20)28(29,30)31/h6,8-9,11,13-17,19,27H,3-5,7,10,12,18H2,1-2H3,(H,34,35);6-8,10,12-16,18,24H,3-5,9,11,17H2,1-2H3,(H,33,34)
InChIKeyJGTPJWSPMCKKKB-UHFFFAOYSA-N
MW1001.12 g/mol
LogP15.54
Rot. Bonds24

About 3-[3-ethoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid

3-[3-ethoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid (PubChem CID 87960010) has the molecular formula C57H62F6N2O7 and a molecular weight of 1001.12 g/mol. Its IUPAC name is 3-[3-ethoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-ethoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
PubChem CID87960010
Molecular FormulaC57H62F6N2O7
Molecular Weight1001.12 g/mol
Exact Mass1000.45
IUPAC Name3-[3-ethoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
SMILESCCCCC(Oc1ccc(CCC(=O)O)cc1CCC)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CCCCC(Oc1ccc(CCC(=O)O)cc1OCC)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C29H32F3NO3.C28H30F3NO4/c1-3-5-10-27(36-26-17-11-20(12-18-28(34)35)19-22(26)7-4-2)25-9-6-8-24(33-25)21-13-15-23(16-14-21)29(30,31)32;1-3-5-9-24(36-25-16-10-19(11-17-27(33)34)18-26(25)35-4-2)23-8-6-7-22(32-23)20-12-14-21(15-13-20)28(29,30)31/h6,8-9,11,13-17,19,27H,3-5,7,10,12,18H2,1-2H3,(H,34,35);6-8,10,12-16,18,24H,3-5,9,11,17H2,1-2H3,(H,33,34)
InChIKeyJGTPJWSPMCKKKB-UHFFFAOYSA-N
XLogP15.54
TPSA128.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.12
LogP ≤ 515.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3-ethoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-ethoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid (CID 87960010) is 3-[3-ethoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-ethoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-ethoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid is CCCCC(Oc1ccc(CCC(=O)O)cc1CCC)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CCCCC(Oc1ccc(CCC(=O)O)cc1OCC)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-[3-ethoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The InChIKey is JGTPJWSPMCKKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO3.C28H30F3NO4/c1-3-5-10-27(36-26-17-11-20(12-18-28(34)35)19-22(26)7-4-2)25-9-6-8-24(33-25)21-13-15-23(16-14-21)29(30,31)32;1-3-5-9-24(36-25-16-10-19(11-17-27(33)34)18-26(25)35-4-2)23-8-6-7-22(32-23)20-12-14-21(15-13-20)28(29,30)31/h6,8-9,11,13-17,19,27H,3-5,7,10,12,18H2,1-2H3,(H,34,35);6-8,10,12-16,18,24H,3-5,9,11,17H2,1-2H3,(H,33,34).
What are the key properties of 3-[3-ethoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
3-[3-ethoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid has a molecular weight of 1001.12 g/mol, XLogP of 15.54, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid is sourced from PubChem (CID 87960010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).