2-[3-[2-[3-(4-fluorophenoxy)propylamino]ethyl]phenoxy]propanoic acid

C20H24FNO4 — CID 70806407

IUPAC2-[3-[2-[3-(4-fluorophenoxy)propylamino]ethyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(CCNCCCOc2ccc(F)cc2)c1)C(=O)O
InChIInChI=1S/C20H24FNO4/c1-15(20(23)24)26-19-5-2-4-16(14-19)10-12-22-11-3-13-25-18-8-6-17(21)7-9-18/h2,4-9,14-15,22H,3,10-13H2,1H3,(H,23,24)
InChIKeySDZJJHSIICMGRU-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.28
Rot. Bonds11

About 2-[3-[2-[3-(4-fluorophenoxy)propylamino]ethyl]phenoxy]propanoic acid

2-[3-[2-[3-(4-fluorophenoxy)propylamino]ethyl]phenoxy]propanoic acid (PubChem CID 70806407) has the molecular formula C20H24FNO4 and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-[3-[2-[3-(4-fluorophenoxy)propylamino]ethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[2-[3-(4-fluorophenoxy)propylamino]ethyl]phenoxy]propanoic acid
PubChem CID70806407
Molecular FormulaC20H24FNO4
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name2-[3-[2-[3-(4-fluorophenoxy)propylamino]ethyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(CCNCCCOc2ccc(F)cc2)c1)C(=O)O
InChIInChI=1S/C20H24FNO4/c1-15(20(23)24)26-19-5-2-4-16(14-19)10-12-22-11-3-13-25-18-8-6-17(21)7-9-18/h2,4-9,14-15,22H,3,10-13H2,1H3,(H,23,24)
InChIKeySDZJJHSIICMGRU-UHFFFAOYSA-N
XLogP3.28
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-[2-[3-(4-fluorophenoxy)propylamino]ethyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[2-[3-(4-fluorophenoxy)propylamino]ethyl]phenoxy]propanoic acid (CID 70806407) is 2-[3-[2-[3-(4-fluorophenoxy)propylamino]ethyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[2-[3-(4-fluorophenoxy)propylamino]ethyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[2-[3-(4-fluorophenoxy)propylamino]ethyl]phenoxy]propanoic acid is CC(Oc1cccc(CCNCCCOc2ccc(F)cc2)c1)C(=O)O.
What is the InChIKey of 2-[3-[2-[3-(4-fluorophenoxy)propylamino]ethyl]phenoxy]propanoic acid?
The InChIKey is SDZJJHSIICMGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO4/c1-15(20(23)24)26-19-5-2-4-16(14-19)10-12-22-11-3-13-25-18-8-6-17(21)7-9-18/h2,4-9,14-15,22H,3,10-13H2,1H3,(H,23,24).
What are the key properties of 2-[3-[2-[3-(4-fluorophenoxy)propylamino]ethyl]phenoxy]propanoic acid?
2-[3-[2-[3-(4-fluorophenoxy)propylamino]ethyl]phenoxy]propanoic acid has a molecular weight of 361.41 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-(4-fluorophenoxy)propylamino]ethyl]phenoxy]propanoic acid is sourced from PubChem (CID 70806407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).