2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid

C20H19F4NO4 — CID 90853624

IUPAC2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid
SMILESCC=C(NOCCOc1cccc(CC(=O)O)c1F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F4NO4/c1-2-16(13-6-8-15(9-7-13)20(22,23)24)25-29-11-10-28-17-5-3-4-14(19(17)21)12-18(26)27/h2-9,25H,10-12H2,1H3,(H,26,27)
InChIKeyNSPZZZCVGHHHGD-UHFFFAOYSA-N
MW413.37 g/mol
LogP4.43
Rot. Bonds9

About 2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid

2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid (PubChem CID 90853624) has the molecular formula C20H19F4NO4 and a molecular weight of 413.37 g/mol. Its IUPAC name is 2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid
PubChem CID90853624
Molecular FormulaC20H19F4NO4
Molecular Weight413.37 g/mol
Exact Mass413.13
IUPAC Name2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid
SMILESCC=C(NOCCOc1cccc(CC(=O)O)c1F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F4NO4/c1-2-16(13-6-8-15(9-7-13)20(22,23)24)25-29-11-10-28-17-5-3-4-14(19(17)21)12-18(26)27/h2-9,25H,10-12H2,1H3,(H,26,27)
InChIKeyNSPZZZCVGHHHGD-UHFFFAOYSA-N
XLogP4.43
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid (CID 90853624) is 2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid is CC=C(NOCCOc1cccc(CC(=O)O)c1F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid?
The InChIKey is NSPZZZCVGHHHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO4/c1-2-16(13-6-8-15(9-7-13)20(22,23)24)25-29-11-10-28-17-5-3-4-14(19(17)21)12-18(26)27/h2-9,25H,10-12H2,1H3,(H,26,27).
What are the key properties of 2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid?
2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid has a molecular weight of 413.37 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 90853624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).