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

C26H30F3NO4 — CID 44579477

IUPAC2-ethoxy-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCCN2CC=C(c3ccc(C(F)(F)F)cc3)CC2)cc1)C(=O)O
InChIInChI=1S/C26H30F3NO4/c1-2-33-24(25(31)32)18-19-4-10-23(11-5-19)34-17-3-14-30-15-12-21(13-16-30)20-6-8-22(9-7-20)26(27,28)29/h4-12,24H,2-3,13-18H2,1H3,(H,31,32)
InChIKeyOBLLJVOXHWIASZ-UHFFFAOYSA-N
MW477.52 g/mol
LogP5.30
Rot. Bonds11

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

2-ethoxy-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]propanoic acid (PubChem CID 44579477) has the molecular formula C26H30F3NO4 and a molecular weight of 477.52 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]propanoic acid
PubChem CID44579477
Molecular FormulaC26H30F3NO4
Molecular Weight477.52 g/mol
Exact Mass477.21
IUPAC Name2-ethoxy-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCCN2CC=C(c3ccc(C(F)(F)F)cc3)CC2)cc1)C(=O)O
InChIInChI=1S/C26H30F3NO4/c1-2-33-24(25(31)32)18-19-4-10-23(11-5-19)34-17-3-14-30-15-12-21(13-16-30)20-6-8-22(9-7-20)26(27,28)29/h4-12,24H,2-3,13-18H2,1H3,(H,31,32)
InChIKeyOBLLJVOXHWIASZ-UHFFFAOYSA-N
XLogP5.30
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]propanoic acid (CID 44579477) is 2-ethoxy-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCCN2CC=C(c3ccc(C(F)(F)F)cc3)CC2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]propanoic acid?
The InChIKey is OBLLJVOXHWIASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO4/c1-2-33-24(25(31)32)18-19-4-10-23(11-5-19)34-17-3-14-30-15-12-21(13-16-30)20-6-8-22(9-7-20)26(27,28)29/h4-12,24H,2-3,13-18H2,1H3,(H,31,32).
What are the key properties of 2-ethoxy-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]propanoic acid has a molecular weight of 477.52 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 44579477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).