(2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid

C26H27FO5 — CID 59015144

IUPAC(2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1ccc(OCCCOc2ccc(-c3cc(C)cc(F)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H27FO5/c1-18-14-21(17-22(27)15-18)20-6-10-24(11-7-20)32-13-3-12-31-23-8-4-19(5-9-23)16-25(30-2)26(28)29/h4-11,14-15,17,25H,3,12-13,16H2,1-2H3,(H,28,29)/t25-/m0/s1
InChIKeyPGIFUMSHVDSKKO-VWLOTQADSA-N
MW438.50 g/mol
LogP5.29
Rot. Bonds11

About (2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid

(2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid (PubChem CID 59015144) has the molecular formula C26H27FO5 and a molecular weight of 438.50 g/mol. Its IUPAC name is (2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
PubChem CID59015144
Molecular FormulaC26H27FO5
Molecular Weight438.50 g/mol
Exact Mass438.18
IUPAC Name(2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1ccc(OCCCOc2ccc(-c3cc(C)cc(F)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H27FO5/c1-18-14-21(17-22(27)15-18)20-6-10-24(11-7-20)32-13-3-12-31-23-8-4-19(5-9-23)16-25(30-2)26(28)29/h4-11,14-15,17,25H,3,12-13,16H2,1-2H3,(H,28,29)/t25-/m0/s1
InChIKeyPGIFUMSHVDSKKO-VWLOTQADSA-N
XLogP5.29
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
CID 58822828
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
(3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one
CID 58822710
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428
2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid
CID 18443640
2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid
CID 142194165
3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid
CID 18443619
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid (CID 59015144) is (2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid is CO[C@@H](Cc1ccc(OCCCOc2ccc(-c3cc(C)cc(F)c3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid?
The InChIKey is PGIFUMSHVDSKKO-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27FO5/c1-18-14-21(17-22(27)15-18)20-6-10-24(11-7-20)32-13-3-12-31-23-8-4-19(5-9-23)16-25(30-2)26(28)29/h4-11,14-15,17,25H,3,12-13,16H2,1-2H3,(H,28,29)/t25-/m0/s1.
What are the key properties of (2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid?
(2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid has a molecular weight of 438.50 g/mol, XLogP of 5.29, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 59015144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).