3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid

C24H21NO3 — CID 70842739

IUPAC3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C24H21NO3/c1-17(13-24(26)27)20-9-11-23(12-10-20)28-16-19-3-2-4-22(14-19)21-7-5-18(15-25)6-8-21/h2-12,14,17H,13,16H2,1H3,(H,26,27)
InChIKeyUILXUAMYVSLYAL-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.38
Rot. Bonds7

About 3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid

3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid (PubChem CID 70842739) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid
PubChem CID70842739
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C24H21NO3/c1-17(13-24(26)27)20-9-11-23(12-10-20)28-16-19-3-2-4-22(14-19)21-7-5-18(15-25)6-8-21/h2-12,14,17H,13,16H2,1H3,(H,26,27)
InChIKeyUILXUAMYVSLYAL-UHFFFAOYSA-N
XLogP5.38
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[3-(4-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188659
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 51350137
3-[4-[[4-(3-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188660
2-[4-[(3-phenylphenyl)methoxy]phenoxy]acetic acid
CID 67146724
sodium;hydride;(3S)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 173102427
4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 70932376
ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
CID 91060810
4-[(4-phenylphenoxy)methyl]benzonitrile
CID 7919523
N-[1-(4-cyanophenyl)ethyl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 55582792
(3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 59300623
4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 173064196
4-[(3-methylphenyl)methoxy]benzonitrile
CID 2226315

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid (CID 70842739) is 3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid is CC(CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C#N)cc3)c2)cc1.
What is the InChIKey of 3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid?
The InChIKey is UILXUAMYVSLYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3/c1-17(13-24(26)27)20-9-11-23(12-10-20)28-16-19-3-2-4-22(14-19)21-7-5-18(15-25)6-8-21/h2-12,14,17H,13,16H2,1H3,(H,26,27).
What are the key properties of 3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid?
3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid has a molecular weight of 371.44 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 70842739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).