2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid

C26H26FNO4 — CID 87832449

IUPAC2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid
SMILESCCC/C(=N\OCCOc1cccc(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/h3-6,8-15H,2,7,16-18H2,1H3,(H,29,30)/b28-23+
InChIKeyMBOWJWAJQMIZRT-WEMUOSSPSA-N
MW435.50 g/mol
LogP5.72
Rot. Bonds11

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

2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid (PubChem CID 87832449) has the molecular formula C26H26FNO4 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid
PubChem CID87832449
Molecular FormulaC26H26FNO4
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid
SMILESCCC/C(=N\OCCOc1cccc(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/h3-6,8-15H,2,7,16-18H2,1H3,(H,29,30)/b28-23+
InChIKeyMBOWJWAJQMIZRT-WEMUOSSPSA-N
XLogP5.72
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.72
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-3-[2-[(E)-1-(4-phenylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid (CID 87832449) is 2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid is CCC/C(=N\OCCOc1cccc(CC(=O)O)c1F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid?
The InChIKey is MBOWJWAJQMIZRT-WEMUOSSPSA-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/h3-6,8-15H,2,7,16-18H2,1H3,(H,29,30)/b28-23+.
What are the key properties of 2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid?
2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid has a molecular weight of 435.50 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 87832449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).