4-[5-(3-fluoro-5-phenylphenyl)-2-(oxaldehydoylamino)-4-propylphenoxy]butanoic acid

C27H26FNO5 — CID 54148081

IUPAC4-[5-(3-fluoro-5-phenylphenyl)-2-(oxaldehydoylamino)-4-propylphenoxy]butanoic acid
SMILESCCCc1cc(NC(=O)C=O)c(OCCCC(=O)O)cc1-c1cc(F)cc(-c2ccccc2)c1
InChIInChI=1S/C27H26FNO5/c1-2-7-19-15-24(29-26(31)17-30)25(34-11-6-10-27(32)33)16-23(19)21-12-20(13-22(28)14-21)18-8-4-3-5-9-18/h3-5,8-9,12-17H,2,6-7,10-11H2,1H3,(H,29,31)(H,32,33)
InChIKeyOFUBYENUHXASTI-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.49
Rot. Bonds11

About 4-[5-(3-fluoro-5-phenylphenyl)-2-(oxaldehydoylamino)-4-propylphenoxy]butanoic acid

4-[5-(3-fluoro-5-phenylphenyl)-2-(oxaldehydoylamino)-4-propylphenoxy]butanoic acid (PubChem CID 54148081) has the molecular formula C27H26FNO5 and a molecular weight of 463.51 g/mol. Its IUPAC name is 4-[5-(3-fluoro-5-phenylphenyl)-2-(oxaldehydoylamino)-4-propylphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[5-(3-fluoro-5-phenylphenyl)-2-(oxaldehydoylamino)-4-propylphenoxy]butanoic acid
PubChem CID54148081
Molecular FormulaC27H26FNO5
Molecular Weight463.51 g/mol
Exact Mass463.18
IUPAC Name4-[5-(3-fluoro-5-phenylphenyl)-2-(oxaldehydoylamino)-4-propylphenoxy]butanoic acid
SMILESCCCc1cc(NC(=O)C=O)c(OCCCC(=O)O)cc1-c1cc(F)cc(-c2ccccc2)c1
InChIInChI=1S/C27H26FNO5/c1-2-7-19-15-24(29-26(31)17-30)25(34-11-6-10-27(32)33)16-23(19)21-12-20(13-22(28)14-21)18-8-4-3-5-9-18/h3-5,8-9,12-17H,2,6-7,10-11H2,1H3,(H,29,31)(H,32,33)
InChIKeyOFUBYENUHXASTI-UHFFFAOYSA-N
XLogP5.49
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-fluoro-5-phenylphenyl)-2-(oxaldehydoylamino)-4-propylphenoxy]butanoic acid?
The IUPAC name of 4-[5-(3-fluoro-5-phenylphenyl)-2-(oxaldehydoylamino)-4-propylphenoxy]butanoic acid (CID 54148081) is 4-[5-(3-fluoro-5-phenylphenyl)-2-(oxaldehydoylamino)-4-propylphenoxy]butanoic acid.
What is the SMILES notation for 4-[5-(3-fluoro-5-phenylphenyl)-2-(oxaldehydoylamino)-4-propylphenoxy]butanoic acid?
The canonical SMILES for 4-[5-(3-fluoro-5-phenylphenyl)-2-(oxaldehydoylamino)-4-propylphenoxy]butanoic acid is CCCc1cc(NC(=O)C=O)c(OCCCC(=O)O)cc1-c1cc(F)cc(-c2ccccc2)c1.
What is the InChIKey of 4-[5-(3-fluoro-5-phenylphenyl)-2-(oxaldehydoylamino)-4-propylphenoxy]butanoic acid?
The InChIKey is OFUBYENUHXASTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO5/c1-2-7-19-15-24(29-26(31)17-30)25(34-11-6-10-27(32)33)16-23(19)21-12-20(13-22(28)14-21)18-8-4-3-5-9-18/h3-5,8-9,12-17H,2,6-7,10-11H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 4-[5-(3-fluoro-5-phenylphenyl)-2-(oxaldehydoylamino)-4-propylphenoxy]butanoic acid?
4-[5-(3-fluoro-5-phenylphenyl)-2-(oxaldehydoylamino)-4-propylphenoxy]butanoic acid has a molecular weight of 463.51 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-fluoro-5-phenylphenyl)-2-(oxaldehydoylamino)-4-propylphenoxy]butanoic acid is sourced from PubChem (CID 54148081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).