2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid

C26H25F3O6 — CID 18443640

IUPAC2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCOC(Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)c(OC(F)(F)F)c1)C(=O)O
InChIInChI=1S/C26H25F3O6/c1-32-24(25(30)31)17-18-8-13-22(23(16-18)35-26(27,28)29)34-15-5-14-33-21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-4,6-13,16,24H,5,14-15,17H2,1H3,(H,30,31)
InChIKeyAGSVSWORAOWGFQ-UHFFFAOYSA-N
MW490.47 g/mol
LogP5.74
Rot. Bonds12

About 2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid

2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 18443640) has the molecular formula C26H25F3O6 and a molecular weight of 490.47 g/mol. Its IUPAC name is 2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID18443640
Molecular FormulaC26H25F3O6
Molecular Weight490.47 g/mol
Exact Mass490.16
IUPAC Name2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCOC(Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)c(OC(F)(F)F)c1)C(=O)O
InChIInChI=1S/C26H25F3O6/c1-32-24(25(30)31)17-18-8-13-22(23(16-18)35-26(27,28)29)34-15-5-14-33-21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-4,6-13,16,24H,5,14-15,17H2,1H3,(H,30,31)
InChIKeyAGSVSWORAOWGFQ-UHFFFAOYSA-N
XLogP5.74
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.47
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
CID 58822828
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443221
3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid
CID 18443619
(3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one
CID 58822710
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid
CID 18443418
3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443705
(2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 59015144
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
3-[4-[3-(2-acetylphenoxy)propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid
CID 18443275
ethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate
CID 142194138
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid (CID 18443640) is 2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid is COC(Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)c(OC(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is AGSVSWORAOWGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O6/c1-32-24(25(30)31)17-18-8-13-22(23(16-18)35-26(27,28)29)34-15-5-14-33-21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-4,6-13,16,24H,5,14-15,17H2,1H3,(H,30,31).
What are the key properties of 2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid?
2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 490.47 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 18443640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).