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

C27H28F3NO4 — CID 10005679

IUPAC2-[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(F)(F)F)cc2)n1
InChIInChI=1S/C27H28F3NO4/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/h6-8,10-16,25H,3-5,9,17H2,1-2H3,(H,32,33)
InChIKeyDSCKFQHAISFMIP-UHFFFAOYSA-N
MW487.52 g/mol
LogP7.10
Rot. Bonds11

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

2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid (PubChem CID 10005679) has the molecular formula C27H28F3NO4 and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid
PubChem CID10005679
Molecular FormulaC27H28F3NO4
Molecular Weight487.52 g/mol
Exact Mass487.20
IUPAC Name2-[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(F)(F)F)cc2)n1
InChIInChI=1S/C27H28F3NO4/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/h6-8,10-16,25H,3-5,9,17H2,1-2H3,(H,32,33)
InChIKeyDSCKFQHAISFMIP-UHFFFAOYSA-N
XLogP7.10
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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?
The IUPAC name of 2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid (CID 10005679) is 2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid?
The canonical SMILES for 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(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?
The InChIKey is DSCKFQHAISFMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO4/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/h6-8,10-16,25H,3-5,9,17H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid?
2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid has a molecular weight of 487.52 g/mol, XLogP of 7.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 10005679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).