3-[3-[4-(4-cyanooxan-4-yl)phenyl]phenyl]propanoic acid

C21H21NO3 — CID 166374802

IUPAC3-[3-[4-(4-cyanooxan-4-yl)phenyl]phenyl]propanoic acid
SMILESN#CC1(c2ccc(-c3cccc(CCC(=O)O)c3)cc2)CCOCC1
InChIInChI=1S/C21H21NO3/c22-15-21(10-12-25-13-11-21)19-7-5-17(6-8-19)18-3-1-2-16(14-18)4-9-20(23)24/h1-3,5-8,14H,4,9-13H2,(H,23,24)
InChIKeyBVNSXUAALLCEPA-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.94
Rot. Bonds5

About 3-[3-[4-(4-cyanooxan-4-yl)phenyl]phenyl]propanoic acid

3-[3-[4-(4-cyanooxan-4-yl)phenyl]phenyl]propanoic acid (PubChem CID 166374802) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[3-[4-(4-cyanooxan-4-yl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-(4-cyanooxan-4-yl)phenyl]phenyl]propanoic acid
PubChem CID166374802
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name3-[3-[4-(4-cyanooxan-4-yl)phenyl]phenyl]propanoic acid
SMILESN#CC1(c2ccc(-c3cccc(CCC(=O)O)c3)cc2)CCOCC1
InChIInChI=1S/C21H21NO3/c22-15-21(10-12-25-13-11-21)19-7-5-17(6-8-19)18-3-1-2-16(14-18)4-9-20(23)24/h1-3,5-8,14H,4,9-13H2,(H,23,24)
InChIKeyBVNSXUAALLCEPA-UHFFFAOYSA-N
XLogP3.94
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 94303681
oxane;3-phenylpropanoic acid
CID 175586375
3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid
CID 118326643
1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile
CID 110711553
3-[4-(3-fluorooxolan-3-yl)phenyl]propanoic acid
CID 84727689
3-[4-[[3-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid
CID 54583099
3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid
CID 167840837
3-[3-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid
CID 84725018
3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 58239597
3-(3-hydroxyphenyl)propanoic acid;3-phenylpropanoic acid
CID 175603484
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
cesium;acetamide;3-[3-[4-[(oxomethylamino)methyl]phenyl]phenyl]propanoic acid
CID 153371038

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-cyanooxan-4-yl)phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[4-(4-cyanooxan-4-yl)phenyl]phenyl]propanoic acid (CID 166374802) is 3-[3-[4-(4-cyanooxan-4-yl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[4-(4-cyanooxan-4-yl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[4-(4-cyanooxan-4-yl)phenyl]phenyl]propanoic acid is N#CC1(c2ccc(-c3cccc(CCC(=O)O)c3)cc2)CCOCC1.
What is the InChIKey of 3-[3-[4-(4-cyanooxan-4-yl)phenyl]phenyl]propanoic acid?
The InChIKey is BVNSXUAALLCEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c22-15-21(10-12-25-13-11-21)19-7-5-17(6-8-19)18-3-1-2-16(14-18)4-9-20(23)24/h1-3,5-8,14H,4,9-13H2,(H,23,24).
What are the key properties of 3-[3-[4-(4-cyanooxan-4-yl)phenyl]phenyl]propanoic acid?
3-[3-[4-(4-cyanooxan-4-yl)phenyl]phenyl]propanoic acid has a molecular weight of 335.40 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-cyanooxan-4-yl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 166374802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).