methyl 4-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]butanoate

C23H28F3NO4 — CID 13079632

IUPACmethyl 4-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H28F3NO4/c1-16(27-15-21(28)18-5-3-6-19(14-18)23(24,25)26)13-17-8-10-20(11-9-17)31-12-4-7-22(29)30-2/h3,5-6,8-11,14,16,21,27-28H,4,7,12-13,15H2,1-2H3
InChIKeyWNFXNPNLPLITFD-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.29
Rot. Bonds11

About methyl 4-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]butanoate

methyl 4-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]butanoate (PubChem CID 13079632) has the molecular formula C23H28F3NO4 and a molecular weight of 439.47 g/mol. Its IUPAC name is methyl 4-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]butanoate
PubChem CID13079632
Molecular FormulaC23H28F3NO4
Molecular Weight439.47 g/mol
Exact Mass439.20
IUPAC Namemethyl 4-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H28F3NO4/c1-16(27-15-21(28)18-5-3-6-19(14-18)23(24,25)26)13-17-8-10-20(11-9-17)31-12-4-7-22(29)30-2/h3,5-6,8-11,14,16,21,27-28H,4,7,12-13,15H2,1-2H3
InChIKeyWNFXNPNLPLITFD-UHFFFAOYSA-N
XLogP4.29
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
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 methyl 4-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]butanoate?
The IUPAC name of methyl 4-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]butanoate (CID 13079632) is methyl 4-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]butanoate is COC(=O)CCCOc1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 4-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]butanoate?
The InChIKey is WNFXNPNLPLITFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO4/c1-16(27-15-21(28)18-5-3-6-19(14-18)23(24,25)26)13-17-8-10-20(11-9-17)31-12-4-7-22(29)30-2/h3,5-6,8-11,14,16,21,27-28H,4,7,12-13,15H2,1-2H3.
What are the key properties of methyl 4-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]butanoate?
methyl 4-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]butanoate has a molecular weight of 439.47 g/mol, XLogP of 4.29, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]butanoate is sourced from PubChem (CID 13079632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).