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

C20H21F3O6 — CID 58822828

IUPAC(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
SMILESCO[C@@H](Cc1ccc(OCCCOc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C20H21F3O6/c1-26-18(19(24)25)13-14-3-5-15(6-4-14)27-11-2-12-28-16-7-9-17(10-8-16)29-20(21,22)23/h3-10,18H,2,11-13H2,1H3,(H,24,25)/t18-/m0/s1
InChIKeyMBXURYKUBCUIJF-SFHVURJKSA-N
MW414.38 g/mol
LogP4.08
Rot. Bonds11

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

(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid (PubChem CID 58822828) has the molecular formula C20H21F3O6 and a molecular weight of 414.38 g/mol. Its IUPAC name is (2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
PubChem CID58822828
Molecular FormulaC20H21F3O6
Molecular Weight414.38 g/mol
Exact Mass414.13
IUPAC Name(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
SMILESCO[C@@H](Cc1ccc(OCCCOc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C20H21F3O6/c1-26-18(19(24)25)13-14-3-5-15(6-4-14)27-11-2-12-28-16-7-9-17(10-8-16)29-20(21,22)23/h3-10,18H,2,11-13H2,1H3,(H,24,25)/t18-/m0/s1
InChIKeyMBXURYKUBCUIJF-SFHVURJKSA-N
XLogP4.08
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443221
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid
CID 18443640
3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443705
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 141062469
(2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 59015144
(2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid
CID 58822714
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172
2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid
CID 142194165

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid (CID 58822828) is (2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid is CO[C@@H](Cc1ccc(OCCCOc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid?
The InChIKey is MBXURYKUBCUIJF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21F3O6/c1-26-18(19(24)25)13-14-3-5-15(6-4-14)27-11-2-12-28-16-7-9-17(10-8-16)29-20(21,22)23/h3-10,18H,2,11-13H2,1H3,(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid?
(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid has a molecular weight of 414.38 g/mol, XLogP of 4.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 58822828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).