2-ethoxy-3-[4-[2-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid

C25H28F3NO4 — CID 44579255

IUPAC2-ethoxy-3-[4-[2-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN2CC=C(c3ccccc3C(F)(F)F)CC2)cc1)C(=O)O
InChIInChI=1S/C25H28F3NO4/c1-2-32-23(24(30)31)17-18-7-9-20(10-8-18)33-16-15-29-13-11-19(12-14-29)21-5-3-4-6-22(21)25(26,27)28/h3-11,23H,2,12-17H2,1H3,(H,30,31)
InChIKeyWSRNUWPUHUILDY-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.91
Rot. Bonds10

About 2-ethoxy-3-[4-[2-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid (PubChem CID 44579255) has the molecular formula C25H28F3NO4 and a molecular weight of 463.50 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid
PubChem CID44579255
Molecular FormulaC25H28F3NO4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name2-ethoxy-3-[4-[2-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN2CC=C(c3ccccc3C(F)(F)F)CC2)cc1)C(=O)O
InChIInChI=1S/C25H28F3NO4/c1-2-32-23(24(30)31)17-18-7-9-20(10-8-18)33-16-15-29-13-11-19(12-14-29)21-5-3-4-6-22(21)25(26,27)28/h3-11,23H,2,12-17H2,1H3,(H,30,31)
InChIKeyWSRNUWPUHUILDY-UHFFFAOYSA-N
XLogP4.91
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid (CID 44579255) is 2-ethoxy-3-[4-[2-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN2CC=C(c3ccccc3C(F)(F)F)CC2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is WSRNUWPUHUILDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO4/c1-2-32-23(24(30)31)17-18-7-9-20(10-8-18)33-16-15-29-13-11-19(12-14-29)21-5-3-4-6-22(21)25(26,27)28/h3-11,23H,2,12-17H2,1H3,(H,30,31).
What are the key properties of 2-ethoxy-3-[4-[2-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 463.50 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 44579255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).