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

C54H56F6N2O7 — CID 87959549

IUPAC2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid;4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid
SMILESCCCCC(Oc1ccc(CCCC(=O)O)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CCCCC(Oc1ccc(OCC(=O)O)c(CC)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C27H28F3NO4.C27H28F3NO3/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;1-2-3-9-25(34-22-17-11-19(12-18-22)6-4-10-26(32)33)24-8-5-7-23(31-24)20-13-15-21(16-14-20)27(28,29)30/h6-8,10-16,25H,3-5,9,17H2,1-2H3,(H,32,33);5,7-8,11-18,25H,2-4,6,9-10H2,1H3,(H,32,33)
InChIKeyBEUWPKUSNVYTAR-UHFFFAOYSA-N
MW959.04 g/mol
LogP14.59
Rot. Bonds22

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

2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid;4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid (PubChem CID 87959549) has the molecular formula C54H56F6N2O7 and a molecular weight of 959.04 g/mol. Its IUPAC name is 2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid;4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid;4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid
PubChem CID87959549
Molecular FormulaC54H56F6N2O7
Molecular Weight959.04 g/mol
Exact Mass958.40
IUPAC Name2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid;4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid
SMILESCCCCC(Oc1ccc(CCCC(=O)O)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CCCCC(Oc1ccc(OCC(=O)O)c(CC)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C27H28F3NO4.C27H28F3NO3/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;1-2-3-9-25(34-22-17-11-19(12-18-22)6-4-10-26(32)33)24-8-5-7-23(31-24)20-13-15-21(16-14-20)27(28,29)30/h6-8,10-16,25H,3-5,9,17H2,1-2H3,(H,32,33);5,7-8,11-18,25H,2-4,6,9-10H2,1H3,(H,32,33)
InChIKeyBEUWPKUSNVYTAR-UHFFFAOYSA-N
XLogP14.59
TPSA128.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.04
LogP ≤ 514.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid;4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid?
The IUPAC name of 2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid;4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid (CID 87959549) is 2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid;4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid.
What is the SMILES notation for 2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid;4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid?
The canonical SMILES for 2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid;4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid is CCCCC(Oc1ccc(CCCC(=O)O)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CCCCC(Oc1ccc(OCC(=O)O)c(CC)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid;4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid?
The InChIKey is BEUWPKUSNVYTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO4.C27H28F3NO3/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;1-2-3-9-25(34-22-17-11-19(12-18-22)6-4-10-26(32)33)24-8-5-7-23(31-24)20-13-15-21(16-14-20)27(28,29)30/h6-8,10-16,25H,3-5,9,17H2,1-2H3,(H,32,33);5,7-8,11-18,25H,2-4,6,9-10H2,1H3,(H,32,33).
What are the key properties of 2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid;4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid?
2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid;4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid has a molecular weight of 959.04 g/mol, XLogP of 14.59, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid;4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid is sourced from PubChem (CID 87959549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).