3-[4-[[2-(4-fluoro-2-methylphenoxy)phenyl]methoxy]phenyl]propanoic acid

C23H21FO4 — CID 166453420

IUPAC3-[4-[[2-(4-fluoro-2-methylphenoxy)phenyl]methoxy]phenyl]propanoic acid
SMILESCc1cc(F)ccc1Oc1ccccc1COc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C23H21FO4/c1-16-14-19(24)9-12-21(16)28-22-5-3-2-4-18(22)15-27-20-10-6-17(7-11-20)8-13-23(25)26/h2-7,9-12,14H,8,13,15H2,1H3,(H,25,26)
InChIKeyQNUGJXPAERLTSM-UHFFFAOYSA-N
MW380.42 g/mol
LogP5.52
Rot. Bonds8

About 3-[4-[[2-(4-fluoro-2-methylphenoxy)phenyl]methoxy]phenyl]propanoic acid

3-[4-[[2-(4-fluoro-2-methylphenoxy)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 166453420) has the molecular formula C23H21FO4 and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-[4-[[2-(4-fluoro-2-methylphenoxy)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-fluoro-2-methylphenoxy)phenyl]methoxy]phenyl]propanoic acid
PubChem CID166453420
Molecular FormulaC23H21FO4
Molecular Weight380.42 g/mol
Exact Mass380.14
IUPAC Name3-[4-[[2-(4-fluoro-2-methylphenoxy)phenyl]methoxy]phenyl]propanoic acid
SMILESCc1cc(F)ccc1Oc1ccccc1COc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C23H21FO4/c1-16-14-19(24)9-12-21(16)28-22-5-3-2-4-18(22)15-27-20-10-6-17(7-11-20)8-13-23(25)26/h2-7,9-12,14H,8,13,15H2,1H3,(H,25,26)
InChIKeyQNUGJXPAERLTSM-UHFFFAOYSA-N
XLogP5.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.42
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-fluoro-4-[[2-(4-propan-2-ylphenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 23136502
3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
CID 11300296
4-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]butan-2-one
CID 105371732
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
3-[4-[(5-formyl-2-methoxyphenyl)methoxy]phenyl]propanoic acid
CID 4195976
3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987004
4,4-dimethyl-1-[4-[(2-methylphenyl)methoxy]phenyl]pentan-3-one
CID 82184863
2-[(4-fluoro-2-methylphenoxy)methyl]benzoyl chloride
CID 19755755
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
4-fluoro-2-methyl-1-(2-methylphenoxy)benzene
CID 69045546

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-fluoro-2-methylphenoxy)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(4-fluoro-2-methylphenoxy)phenyl]methoxy]phenyl]propanoic acid (CID 166453420) is 3-[4-[[2-(4-fluoro-2-methylphenoxy)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-fluoro-2-methylphenoxy)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(4-fluoro-2-methylphenoxy)phenyl]methoxy]phenyl]propanoic acid is Cc1cc(F)ccc1Oc1ccccc1COc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[2-(4-fluoro-2-methylphenoxy)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is QNUGJXPAERLTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FO4/c1-16-14-19(24)9-12-21(16)28-22-5-3-2-4-18(22)15-27-20-10-6-17(7-11-20)8-13-23(25)26/h2-7,9-12,14H,8,13,15H2,1H3,(H,25,26).
What are the key properties of 3-[4-[[2-(4-fluoro-2-methylphenoxy)phenyl]methoxy]phenyl]propanoic acid?
3-[4-[[2-(4-fluoro-2-methylphenoxy)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 380.42 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-fluoro-2-methylphenoxy)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 166453420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).