2-[2-[2-[3-(dibenzylamino)-2-fluoropropoxy]ethoxy]ethoxy]propanoic acid

C24H32FNO5 — CID 138695712

IUPAC2-[2-[2-[3-(dibenzylamino)-2-fluoropropoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(OCCOCCOCC(F)CN(Cc1ccccc1)Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H32FNO5/c1-20(24(27)28)31-15-14-29-12-13-30-19-23(25)18-26(16-21-8-4-2-5-9-21)17-22-10-6-3-7-11-22/h2-11,20,23H,12-19H2,1H3,(H,27,28)
InChIKeyLIFDMVPJVHPQSF-UHFFFAOYSA-N
MW433.52 g/mol
LogP3.55
Rot. Bonds16

About 2-[2-[2-[3-(dibenzylamino)-2-fluoropropoxy]ethoxy]ethoxy]propanoic acid

2-[2-[2-[3-(dibenzylamino)-2-fluoropropoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 138695712) has the molecular formula C24H32FNO5 and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-[2-[2-[3-(dibenzylamino)-2-fluoropropoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[2-[3-(dibenzylamino)-2-fluoropropoxy]ethoxy]ethoxy]propanoic acid
PubChem CID138695712
Molecular FormulaC24H32FNO5
Molecular Weight433.52 g/mol
Exact Mass433.23
IUPAC Name2-[2-[2-[3-(dibenzylamino)-2-fluoropropoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(OCCOCCOCC(F)CN(Cc1ccccc1)Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H32FNO5/c1-20(24(27)28)31-15-14-29-12-13-30-19-23(25)18-26(16-21-8-4-2-5-9-21)17-22-10-6-3-7-11-22/h2-11,20,23H,12-19H2,1H3,(H,27,28)
InChIKeyLIFDMVPJVHPQSF-UHFFFAOYSA-N
XLogP3.55
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-(dibenzylamino)-2-fluoropropoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 2-[2-[2-[3-(dibenzylamino)-2-fluoropropoxy]ethoxy]ethoxy]propanoic acid (CID 138695712) is 2-[2-[2-[3-(dibenzylamino)-2-fluoropropoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 2-[2-[2-[3-(dibenzylamino)-2-fluoropropoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 2-[2-[2-[3-(dibenzylamino)-2-fluoropropoxy]ethoxy]ethoxy]propanoic acid is CC(OCCOCCOCC(F)CN(Cc1ccccc1)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-[2-[3-(dibenzylamino)-2-fluoropropoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is LIFDMVPJVHPQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO5/c1-20(24(27)28)31-15-14-29-12-13-30-19-23(25)18-26(16-21-8-4-2-5-9-21)17-22-10-6-3-7-11-22/h2-11,20,23H,12-19H2,1H3,(H,27,28).
What are the key properties of 2-[2-[2-[3-(dibenzylamino)-2-fluoropropoxy]ethoxy]ethoxy]propanoic acid?
2-[2-[2-[3-(dibenzylamino)-2-fluoropropoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 433.52 g/mol, XLogP of 3.55, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-(dibenzylamino)-2-fluoropropoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 138695712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).