3-[2-fluoro-5-[3-fluoro-5-[2-[(3-methoxyphenyl)methylamino]ethoxy]phenyl]phenyl]propanoic acid

C25H25F2NO4 — CID 144790390

IUPAC3-[2-fluoro-5-[3-fluoro-5-[2-[(3-methoxyphenyl)methylamino]ethoxy]phenyl]phenyl]propanoic acid
SMILESCOc1cccc(CNCCOc2cc(F)cc(-c3ccc(F)c(CCC(=O)O)c3)c2)c1
InChIInChI=1S/C25H25F2NO4/c1-31-22-4-2-3-17(11-22)16-28-9-10-32-23-14-20(13-21(26)15-23)18-5-7-24(27)19(12-18)6-8-25(29)30/h2-5,7,11-15,28H,6,8-10,16H2,1H3,(H,29,30)
InChIKeyHJIUGYZYSKRUGK-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.83
Rot. Bonds11

About 3-[2-fluoro-5-[3-fluoro-5-[2-[(3-methoxyphenyl)methylamino]ethoxy]phenyl]phenyl]propanoic acid

3-[2-fluoro-5-[3-fluoro-5-[2-[(3-methoxyphenyl)methylamino]ethoxy]phenyl]phenyl]propanoic acid (PubChem CID 144790390) has the molecular formula C25H25F2NO4 and a molecular weight of 441.47 g/mol. Its IUPAC name is 3-[2-fluoro-5-[3-fluoro-5-[2-[(3-methoxyphenyl)methylamino]ethoxy]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-5-[3-fluoro-5-[2-[(3-methoxyphenyl)methylamino]ethoxy]phenyl]phenyl]propanoic acid
PubChem CID144790390
Molecular FormulaC25H25F2NO4
Molecular Weight441.47 g/mol
Exact Mass441.18
IUPAC Name3-[2-fluoro-5-[3-fluoro-5-[2-[(3-methoxyphenyl)methylamino]ethoxy]phenyl]phenyl]propanoic acid
SMILESCOc1cccc(CNCCOc2cc(F)cc(-c3ccc(F)c(CCC(=O)O)c3)c2)c1
InChIInChI=1S/C25H25F2NO4/c1-31-22-4-2-3-17(11-22)16-28-9-10-32-23-14-20(13-21(26)15-23)18-5-7-24(27)19(12-18)6-8-25(29)30/h2-5,7,11-15,28H,6,8-10,16H2,1H3,(H,29,30)
InChIKeyHJIUGYZYSKRUGK-UHFFFAOYSA-N
XLogP4.83
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.83
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
3-(2-fluoro-5-methoxyphenyl)propanoic acid
CID 83402634
2-[(3-methoxyphenyl)methylamino]acetic acid
CID 13236084
2-[3-fluoro-5-(3-methoxyphenyl)phenyl]acetic acid
CID 165436057
2-(3,5-difluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 62315705
3-[5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylphenyl]propanoic acid
CID 123854166
3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid
CID 23121480
3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121351
4-[(3-methoxyphenyl)methylamino]butan-2-one
CID 115235732
2-[(3-methoxyphenyl)methylamino]ethyl 2-methoxyacetate
CID 82533040
2-(3-methoxyphenoxy)-N-[(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 86854917
3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121710

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-[3-fluoro-5-[2-[(3-methoxyphenyl)methylamino]ethoxy]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-5-[3-fluoro-5-[2-[(3-methoxyphenyl)methylamino]ethoxy]phenyl]phenyl]propanoic acid (CID 144790390) is 3-[2-fluoro-5-[3-fluoro-5-[2-[(3-methoxyphenyl)methylamino]ethoxy]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-5-[3-fluoro-5-[2-[(3-methoxyphenyl)methylamino]ethoxy]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-5-[3-fluoro-5-[2-[(3-methoxyphenyl)methylamino]ethoxy]phenyl]phenyl]propanoic acid is COc1cccc(CNCCOc2cc(F)cc(-c3ccc(F)c(CCC(=O)O)c3)c2)c1.
What is the InChIKey of 3-[2-fluoro-5-[3-fluoro-5-[2-[(3-methoxyphenyl)methylamino]ethoxy]phenyl]phenyl]propanoic acid?
The InChIKey is HJIUGYZYSKRUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO4/c1-31-22-4-2-3-17(11-22)16-28-9-10-32-23-14-20(13-21(26)15-23)18-5-7-24(27)19(12-18)6-8-25(29)30/h2-5,7,11-15,28H,6,8-10,16H2,1H3,(H,29,30).
What are the key properties of 3-[2-fluoro-5-[3-fluoro-5-[2-[(3-methoxyphenyl)methylamino]ethoxy]phenyl]phenyl]propanoic acid?
3-[2-fluoro-5-[3-fluoro-5-[2-[(3-methoxyphenyl)methylamino]ethoxy]phenyl]phenyl]propanoic acid has a molecular weight of 441.47 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-[3-fluoro-5-[2-[(3-methoxyphenyl)methylamino]ethoxy]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 144790390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).