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

C25H25FO4 — CID 23136440

IUPAC3-[3-fluoro-4-[[3-(3-propan-2-ylphenoxy)phenyl]methoxy]phenyl]propanoic acid
SMILESCC(C)c1cccc(Oc2cccc(COc3ccc(CCC(=O)O)cc3F)c2)c1
InChIInChI=1S/C25H25FO4/c1-17(2)20-6-4-8-22(15-20)30-21-7-3-5-19(13-21)16-29-24-11-9-18(14-23(24)26)10-12-25(27)28/h3-9,11,13-15,17H,10,12,16H2,1-2H3,(H,27,28)
InChIKeyGEGIWCABABMXGU-UHFFFAOYSA-N
MW408.47 g/mol
LogP6.34
Rot. Bonds9

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

3-[3-fluoro-4-[[3-(3-propan-2-ylphenoxy)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 23136440) has the molecular formula C25H25FO4 and a molecular weight of 408.47 g/mol. Its IUPAC name is 3-[3-fluoro-4-[[3-(3-propan-2-ylphenoxy)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[[3-(3-propan-2-ylphenoxy)phenyl]methoxy]phenyl]propanoic acid
PubChem CID23136440
Molecular FormulaC25H25FO4
Molecular Weight408.47 g/mol
Exact Mass408.17
IUPAC Name3-[3-fluoro-4-[[3-(3-propan-2-ylphenoxy)phenyl]methoxy]phenyl]propanoic acid
SMILESCC(C)c1cccc(Oc2cccc(COc3ccc(CCC(=O)O)cc3F)c2)c1
InChIInChI=1S/C25H25FO4/c1-17(2)20-6-4-8-22(15-20)30-21-7-3-5-19(13-21)16-29-24-11-9-18(14-23(24)26)10-12-25(27)28/h3-9,11,13-15,17H,10,12,16H2,1-2H3,(H,27,28)
InChIKeyGEGIWCABABMXGU-UHFFFAOYSA-N
XLogP6.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-fluoro-4-[[3-(4-methoxyphenoxy)phenyl]methoxy]phenyl]butan-2-one
CID 59760076
3-[3-fluoro-4-[[2-(4-propan-2-ylphenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 23136502
ethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate
CID 23136301
4-[3-fluoro-4-[(3-prop-2-ynoxyphenyl)methoxy]phenyl]butan-2-one
CID 59760129
3-[4-[(3-ethoxy-4-methylphenyl)methoxy]-3-fluorophenyl]propanoic acid
CID 23136391
3-(3-fluoro-4-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 70863911
3-fluoro-4-[(3-methoxyphenyl)methoxy]benzoic acid
CID 28604689
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
CID 11300296
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
CID 67624266
3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 118642235
4-(chloromethyl)-2-fluoro-1-[(3-methoxyphenyl)methoxy]benzene
CID 28946582

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[[3-(3-propan-2-ylphenoxy)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[[3-(3-propan-2-ylphenoxy)phenyl]methoxy]phenyl]propanoic acid (CID 23136440) is 3-[3-fluoro-4-[[3-(3-propan-2-ylphenoxy)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[[3-(3-propan-2-ylphenoxy)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[[3-(3-propan-2-ylphenoxy)phenyl]methoxy]phenyl]propanoic acid is CC(C)c1cccc(Oc2cccc(COc3ccc(CCC(=O)O)cc3F)c2)c1.
What is the InChIKey of 3-[3-fluoro-4-[[3-(3-propan-2-ylphenoxy)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is GEGIWCABABMXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FO4/c1-17(2)20-6-4-8-22(15-20)30-21-7-3-5-19(13-21)16-29-24-11-9-18(14-23(24)26)10-12-25(27)28/h3-9,11,13-15,17H,10,12,16H2,1-2H3,(H,27,28).
What are the key properties of 3-[3-fluoro-4-[[3-(3-propan-2-ylphenoxy)phenyl]methoxy]phenyl]propanoic acid?
3-[3-fluoro-4-[[3-(3-propan-2-ylphenoxy)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 408.47 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[[3-(3-propan-2-ylphenoxy)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 23136440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).