3-[3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl-methylamino]propanoic acid

C20H24FNO3 — CID 10871680

IUPAC3-[3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl-methylamino]propanoic acid
SMILESCN(CCCOc1ccc(Cc2ccc(F)cc2)cc1)CCC(=O)O
InChIInChI=1S/C20H24FNO3/c1-22(13-11-20(23)24)12-2-14-25-19-9-5-17(6-10-19)15-16-3-7-18(21)8-4-16/h3-10H,2,11-15H2,1H3,(H,23,24)
InChIKeyRDQSRZBNHMILDC-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.59
Rot. Bonds10

About 3-[3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl-methylamino]propanoic acid

3-[3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl-methylamino]propanoic acid (PubChem CID 10871680) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-[3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl-methylamino]propanoic acid
PubChem CID10871680
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name3-[3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl-methylamino]propanoic acid
SMILESCN(CCCOc1ccc(Cc2ccc(F)cc2)cc1)CCC(=O)O
InChIInChI=1S/C20H24FNO3/c1-22(13-11-20(23)24)12-2-14-25-19-9-5-17(6-10-19)15-16-3-7-18(21)8-4-16/h3-10H,2,11-15H2,1H3,(H,23,24)
InChIKeyRDQSRZBNHMILDC-UHFFFAOYSA-N
XLogP3.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl-methylamino]propanoic acid?
The IUPAC name of 3-[3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl-methylamino]propanoic acid (CID 10871680) is 3-[3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl-methylamino]propanoic acid?
The canonical SMILES for 3-[3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl-methylamino]propanoic acid is CN(CCCOc1ccc(Cc2ccc(F)cc2)cc1)CCC(=O)O.
What is the InChIKey of 3-[3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl-methylamino]propanoic acid?
The InChIKey is RDQSRZBNHMILDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3/c1-22(13-11-20(23)24)12-2-14-25-19-9-5-17(6-10-19)15-16-3-7-18(21)8-4-16/h3-10H,2,11-15H2,1H3,(H,23,24).
What are the key properties of 3-[3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl-methylamino]propanoic acid?
3-[3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl-methylamino]propanoic acid has a molecular weight of 345.41 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl-methylamino]propanoic acid is sourced from PubChem (CID 10871680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).