2-[2-fluoro-5-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid

C25H24FNO4 — CID 87834990

IUPAC2-[2-fluoro-5-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
SMILESCC/C(=N\OCCOc1ccc(F)c(CC(=O)O)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H24FNO4/c1-2-24(20-10-8-19(9-11-20)18-6-4-3-5-7-18)27-31-15-14-30-22-12-13-23(26)21(16-22)17-25(28)29/h3-13,16H,2,14-15,17H2,1H3,(H,28,29)/b27-24+
InChIKeyIVONSCKCWICLRB-SOYKGTTHSA-N
MW421.47 g/mol
LogP5.33
Rot. Bonds10

About 2-[2-fluoro-5-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid

2-[2-fluoro-5-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid (PubChem CID 87834990) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[2-fluoro-5-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-5-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
PubChem CID87834990
Molecular FormulaC25H24FNO4
Molecular Weight421.47 g/mol
Exact Mass421.17
IUPAC Name2-[2-fluoro-5-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
SMILESCC/C(=N\OCCOc1ccc(F)c(CC(=O)O)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H24FNO4/c1-2-24(20-10-8-19(9-11-20)18-6-4-3-5-7-18)27-31-15-14-30-22-12-13-23(26)21(16-22)17-25(28)29/h3-13,16H,2,14-15,17H2,1H3,(H,28,29)/b27-24+
InChIKeyIVONSCKCWICLRB-SOYKGTTHSA-N
XLogP5.33
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-5-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-5-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid (CID 87834990) is 2-[2-fluoro-5-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-5-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-5-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid is CC/C(=N\OCCOc1ccc(F)c(CC(=O)O)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[2-fluoro-5-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid?
The InChIKey is IVONSCKCWICLRB-SOYKGTTHSA-N. The full InChI is InChI=1S/C25H24FNO4/c1-2-24(20-10-8-19(9-11-20)18-6-4-3-5-7-18)27-31-15-14-30-22-12-13-23(26)21(16-22)17-25(28)29/h3-13,16H,2,14-15,17H2,1H3,(H,28,29)/b27-24+.
What are the key properties of 2-[2-fluoro-5-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid?
2-[2-fluoro-5-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid has a molecular weight of 421.47 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 87834990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).