3-[5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylphenyl]propanoic acid

C28H30F3NO4 — CID 123854166

IUPAC3-[5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylphenyl]propanoic acid
SMILESCOc1cccc(C(C)NCCOc2cc(-c3ccc(C)c(CCC(=O)O)c3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H30F3NO4/c1-18-7-8-22(13-20(18)9-10-27(33)34)23-14-24(28(29,30)31)17-26(16-23)36-12-11-32-19(2)21-5-4-6-25(15-21)35-3/h4-8,13-17,19,32H,9-12H2,1-3H3,(H,33,34)
InChIKeyVBHLOHNHZWCNMX-UHFFFAOYSA-N
MW501.55 g/mol
LogP6.44
Rot. Bonds11

About 3-[5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylphenyl]propanoic acid

3-[5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylphenyl]propanoic acid (PubChem CID 123854166) has the molecular formula C28H30F3NO4 and a molecular weight of 501.55 g/mol. Its IUPAC name is 3-[5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylphenyl]propanoic acid
PubChem CID123854166
Molecular FormulaC28H30F3NO4
Molecular Weight501.55 g/mol
Exact Mass501.21
IUPAC Name3-[5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylphenyl]propanoic acid
SMILESCOc1cccc(C(C)NCCOc2cc(-c3ccc(C)c(CCC(=O)O)c3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H30F3NO4/c1-18-7-8-22(13-20(18)9-10-27(33)34)23-14-24(28(29,30)31)17-26(16-23)36-12-11-32-19(2)21-5-4-6-25(15-21)35-3/h4-8,13-17,19,32H,9-12H2,1-3H3,(H,33,34)
InChIKeyVBHLOHNHZWCNMX-UHFFFAOYSA-N
XLogP6.44
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-fluoro-5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 123951870
1-[5-[3-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethoxy]-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-yl]ethanone
CID 144950027
6-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-3,8-dimethyl-4-oxochromene-2-carboxylic acid
CID 123178794
N-[2-[3-(2,3-dimethyl-1-benzofuran-5-yl)-5-(trifluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine
CID 123860631
2,3-difluoro-5-[3-fluoro-5-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]phenyl]benzoic acid
CID 123375715
3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid
CID 144798669
4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
CID 54920471
3-[5-[5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-methylphenyl]propanoic acid
CID 126670013
1-(3-fluoro-5-methoxyphenyl)-N-[2-[3-quinolin-6-yl-5-(trifluoromethyl)phenoxy]ethyl]ethanamine
CID 118471757
(1S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 95972955
3-[2-fluoro-5-[3-fluoro-5-[2-[(3-methoxyphenyl)methylamino]ethoxy]phenyl]phenyl]propanoic acid
CID 144790390
2-[1-(3-methoxyphenyl)ethylamino]ethyl carbamate
CID 83210619

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylphenyl]propanoic acid (CID 123854166) is 3-[5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylphenyl]propanoic acid is COc1cccc(C(C)NCCOc2cc(-c3ccc(C)c(CCC(=O)O)c3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylphenyl]propanoic acid?
The InChIKey is VBHLOHNHZWCNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO4/c1-18-7-8-22(13-20(18)9-10-27(33)34)23-14-24(28(29,30)31)17-26(16-23)36-12-11-32-19(2)21-5-4-6-25(15-21)35-3/h4-8,13-17,19,32H,9-12H2,1-3H3,(H,33,34).
What are the key properties of 3-[5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylphenyl]propanoic acid?
3-[5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylphenyl]propanoic acid has a molecular weight of 501.55 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 123854166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).