3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid

C26H34F3NO5 — CID 23121710

IUPAC3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCNCc1cccc(OCCCCCCCCc2ccccc2)c1
InChIInChI=1S/C24H33NO3.C2HF3O2/c26-24(27)16-17-25-20-22-14-10-15-23(19-22)28-18-9-4-2-1-3-6-11-21-12-7-5-8-13-21;3-2(4,5)1(6)7/h5,7-8,10,12-15,19,25H,1-4,6,9,11,16-18,20H2,(H,26,27);(H,6,7)
InChIKeyNOXYYRSGTYLUMX-UHFFFAOYSA-N
MW497.55 g/mol
LogP5.85
Rot. Bonds15

About 3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid

3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 23121710) has the molecular formula C26H34F3NO5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID23121710
Molecular FormulaC26H34F3NO5
Molecular Weight497.55 g/mol
Exact Mass497.24
IUPAC Name3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCNCc1cccc(OCCCCCCCCc2ccccc2)c1
InChIInChI=1S/C24H33NO3.C2HF3O2/c26-24(27)16-17-25-20-22-14-10-15-23(19-22)28-18-9-4-2-1-3-6-11-21-12-7-5-8-13-21;3-2(4,5)1(6)7/h5,7-8,10,12-15,19,25H,1-4,6,9,11,16-18,20H2,(H,26,27);(H,6,7)
InChIKeyNOXYYRSGTYLUMX-UHFFFAOYSA-N
XLogP5.85
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121175
3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121437
(2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate
CID 87180182
3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121351
3-[2-(3-nonoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 66853279
3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121382
3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
CID 23121305
(2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate
CID 87179892
3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid
CID 23121480
3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 68682395
3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121224
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 23121710) is 3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCNCc1cccc(OCCCCCCCCc2ccccc2)c1.
What is the InChIKey of 3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NOXYYRSGTYLUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3.C2HF3O2/c26-24(27)16-17-25-20-22-14-10-15-23(19-22)28-18-9-4-2-1-3-6-11-21-12-7-5-8-13-21;3-2(4,5)1(6)7/h5,7-8,10,12-15,19,25H,1-4,6,9,11,16-18,20H2,(H,26,27);(H,6,7).
What are the key properties of 3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 497.55 g/mol, XLogP of 5.85, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23121710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).