2-[2-fluoro-3-[2-[1-(4-phenylphenyl)but-1-enylamino]oxyethoxy]phenyl]acetic acid

C26H26FNO4 — CID 91566064

IUPAC2-[2-fluoro-3-[2-[1-(4-phenylphenyl)but-1-enylamino]oxyethoxy]phenyl]acetic acid
SMILESCCC=C(NOCCOc1cccc(CC(=O)O)c1F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H26FNO4/c1-2-7-23(21-14-12-20(13-15-21)19-8-4-3-5-9-19)28-32-17-16-31-24-11-6-10-22(26(24)27)18-25(29)30/h3-15,28H,2,16-18H2,1H3,(H,29,30)
InChIKeyQUVZUIAXDVBHFK-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.47
Rot. Bonds11

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

2-[2-fluoro-3-[2-[1-(4-phenylphenyl)but-1-enylamino]oxyethoxy]phenyl]acetic acid (PubChem CID 91566064) has the molecular formula C26H26FNO4 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[2-fluoro-3-[2-[1-(4-phenylphenyl)but-1-enylamino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-3-[2-[1-(4-phenylphenyl)but-1-enylamino]oxyethoxy]phenyl]acetic acid
PubChem CID91566064
Molecular FormulaC26H26FNO4
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name2-[2-fluoro-3-[2-[1-(4-phenylphenyl)but-1-enylamino]oxyethoxy]phenyl]acetic acid
SMILESCCC=C(NOCCOc1cccc(CC(=O)O)c1F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H26FNO4/c1-2-7-23(21-14-12-20(13-15-21)19-8-4-3-5-9-19)28-32-17-16-31-24-11-6-10-22(26(24)27)18-25(29)30/h3-15,28H,2,16-18H2,1H3,(H,29,30)
InChIKeyQUVZUIAXDVBHFK-UHFFFAOYSA-N
XLogP5.47
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.47
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-phenylphenyl)but-1-enylamino]oxyethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-3-[2-[1-(4-phenylphenyl)but-1-enylamino]oxyethoxy]phenyl]acetic acid (CID 91566064) is 2-[2-fluoro-3-[2-[1-(4-phenylphenyl)but-1-enylamino]oxyethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-3-[2-[1-(4-phenylphenyl)but-1-enylamino]oxyethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-3-[2-[1-(4-phenylphenyl)but-1-enylamino]oxyethoxy]phenyl]acetic acid is CCC=C(NOCCOc1cccc(CC(=O)O)c1F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[2-fluoro-3-[2-[1-(4-phenylphenyl)but-1-enylamino]oxyethoxy]phenyl]acetic acid?
The InChIKey is QUVZUIAXDVBHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO4/c1-2-7-23(21-14-12-20(13-15-21)19-8-4-3-5-9-19)28-32-17-16-31-24-11-6-10-22(26(24)27)18-25(29)30/h3-15,28H,2,16-18H2,1H3,(H,29,30).
What are the key properties of 2-[2-fluoro-3-[2-[1-(4-phenylphenyl)but-1-enylamino]oxyethoxy]phenyl]acetic acid?
2-[2-fluoro-3-[2-[1-(4-phenylphenyl)but-1-enylamino]oxyethoxy]phenyl]acetic acid has a molecular weight of 435.50 g/mol, XLogP of 5.47, 11 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-phenylphenyl)but-1-enylamino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 91566064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).