3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid

C25H24F3NO6 — CID 23121224

IUPAC3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCNCc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C23H23NO4.C2HF3O2/c25-23(26)13-14-24-16-18-9-11-20(12-10-18)27-17-19-5-4-8-22(15-19)28-21-6-2-1-3-7-21;3-2(4,5)1(6)7/h1-12,15,24H,13-14,16-17H2,(H,25,26);(H,6,7)
InChIKeyLDTPUADKUKDEFS-UHFFFAOYSA-N
MW491.46 g/mol
LogP5.26
Rot. Bonds10

About 3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid

3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 23121224) has the molecular formula C25H24F3NO6 and a molecular weight of 491.46 g/mol. Its IUPAC name is 3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID23121224
Molecular FormulaC25H24F3NO6
Molecular Weight491.46 g/mol
Exact Mass491.16
IUPAC Name3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCNCc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C23H23NO4.C2HF3O2/c25-23(26)13-14-24-16-18-9-11-20(12-10-18)27-17-19-5-4-8-22(15-19)28-21-6-2-1-3-7-21;3-2(4,5)1(6)7/h1-12,15,24H,13-14,16-17H2,(H,25,26);(H,6,7)
InChIKeyLDTPUADKUKDEFS-UHFFFAOYSA-N
XLogP5.26
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.46
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121710
3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121186
4-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 60782758
3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121063
3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid
CID 143684288
2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
CID 163471018
3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121437
3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 68682395
3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121351
2-phenoxy-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 70077436
3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
CID 66852860

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 23121224) is 3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCNCc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LDTPUADKUKDEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4.C2HF3O2/c25-23(26)13-14-24-16-18-9-11-20(12-10-18)27-17-19-5-4-8-22(15-19)28-21-6-2-1-3-7-21;3-2(4,5)1(6)7/h1-12,15,24H,13-14,16-17H2,(H,25,26);(H,6,7).
What are the key properties of 3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 491.46 g/mol, XLogP of 5.26, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23121224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).