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

C25H24FNO4 — CID 91506411

IUPAC2-[3-[2-[1-[4-(2-fluorophenyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid
SMILESCC=C(NOCCOc1cccc(CC(=O)O)c1)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C25H24FNO4/c1-2-24(20-12-10-19(11-13-20)22-8-3-4-9-23(22)26)27-31-15-14-30-21-7-5-6-18(16-21)17-25(28)29/h2-13,16,27H,14-15,17H2,1H3,(H,28,29)
InChIKeyOETWFXIFBGYEDF-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.08
Rot. Bonds10

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

2-[3-[2-[1-[4-(2-fluorophenyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid (PubChem CID 91506411) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[3-[2-[1-[4-(2-fluorophenyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[1-[4-(2-fluorophenyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid
PubChem CID91506411
Molecular FormulaC25H24FNO4
Molecular Weight421.47 g/mol
Exact Mass421.17
IUPAC Name2-[3-[2-[1-[4-(2-fluorophenyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid
SMILESCC=C(NOCCOc1cccc(CC(=O)O)c1)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C25H24FNO4/c1-2-24(20-12-10-19(11-13-20)22-8-3-4-9-23(22)26)27-31-15-14-30-21-7-5-6-18(16-21)17-25(28)29/h2-13,16,27H,14-15,17H2,1H3,(H,28,29)
InChIKeyOETWFXIFBGYEDF-UHFFFAOYSA-N
XLogP5.08
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.08
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-[3-[2-[1-[4-(2-fluorophenyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[1-[4-(2-fluorophenyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid (CID 91506411) is 2-[3-[2-[1-[4-(2-fluorophenyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[1-[4-(2-fluorophenyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[1-[4-(2-fluorophenyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid is CC=C(NOCCOc1cccc(CC(=O)O)c1)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of 2-[3-[2-[1-[4-(2-fluorophenyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid?
The InChIKey is OETWFXIFBGYEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO4/c1-2-24(20-12-10-19(11-13-20)22-8-3-4-9-23(22)26)27-31-15-14-30-21-7-5-6-18(16-21)17-25(28)29/h2-13,16,27H,14-15,17H2,1H3,(H,28,29).
What are the key properties of 2-[3-[2-[1-[4-(2-fluorophenyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid?
2-[3-[2-[1-[4-(2-fluorophenyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid has a molecular weight of 421.47 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[1-[4-(2-fluorophenyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 91506411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).