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

C20H24FNO3 — CID 67648869

IUPAC3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl 3-(methylamino)propanoate
SMILESCNCCC(=O)OCCCOc1ccc(Cc2ccc(F)cc2)cc1
InChIInChI=1S/C20H24FNO3/c1-22-12-11-20(23)25-14-2-13-24-19-9-5-17(6-10-19)15-16-3-7-18(21)8-4-16/h3-10,22H,2,11-15H2,1H3
InChIKeyCBNAGMMCLCEETK-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.34
Rot. Bonds10

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

3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl 3-(methylamino)propanoate (PubChem CID 67648869) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl 3-(methylamino)propanoate.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl 3-(methylamino)propanoate
PubChem CID67648869
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl 3-(methylamino)propanoate
SMILESCNCCC(=O)OCCCOc1ccc(Cc2ccc(F)cc2)cc1
InChIInChI=1S/C20H24FNO3/c1-22-12-11-20(23)25-14-2-13-24-19-9-5-17(6-10-19)15-16-3-7-18(21)8-4-16/h3-10,22H,2,11-15H2,1H3
InChIKeyCBNAGMMCLCEETK-UHFFFAOYSA-N
XLogP3.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
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 3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl 3-(methylamino)propanoate?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl 3-(methylamino)propanoate (CID 67648869) is 3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl 3-(methylamino)propanoate.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl 3-(methylamino)propanoate?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl 3-(methylamino)propanoate is CNCCC(=O)OCCCOc1ccc(Cc2ccc(F)cc2)cc1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl 3-(methylamino)propanoate?
The InChIKey is CBNAGMMCLCEETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3/c1-22-12-11-20(23)25-14-2-13-24-19-9-5-17(6-10-19)15-16-3-7-18(21)8-4-16/h3-10,22H,2,11-15H2,1H3.
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl 3-(methylamino)propanoate?
3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl 3-(methylamino)propanoate has a molecular weight of 345.41 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl 3-(methylamino)propanoate is sourced from PubChem (CID 67648869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).