3-[4-(4-cyanophenoxy)phenyl]propanoic acid

C16H13NO3 — CID 116996810

IUPAC3-[4-(4-cyanophenoxy)phenyl]propanoic acid
SMILESN#Cc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C16H13NO3/c17-11-13-3-8-15(9-4-13)20-14-6-1-12(2-7-14)5-10-16(18)19/h1-4,6-9H,5,10H2,(H,18,19)
InChIKeyBTERZWQSVYBFLQ-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.37
Rot. Bonds5

About 3-[4-(4-cyanophenoxy)phenyl]propanoic acid

3-[4-(4-cyanophenoxy)phenyl]propanoic acid (PubChem CID 116996810) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[4-(4-cyanophenoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-cyanophenoxy)phenyl]propanoic acid
PubChem CID116996810
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name3-[4-(4-cyanophenoxy)phenyl]propanoic acid
SMILESN#Cc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C16H13NO3/c17-11-13-3-8-15(9-4-13)20-14-6-1-12(2-7-14)5-10-16(18)19/h1-4,6-9H,5,10H2,(H,18,19)
InChIKeyBTERZWQSVYBFLQ-UHFFFAOYSA-N
XLogP3.37
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
3-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]propanoic acid
CID 58674563
3-[4-[2-(4-cyanophenyl)-2-oxoethoxy]phenyl]propanoic acid;oxamic acid
CID 143975031
3-(4-hydroperoxyphenyl)propanoic acid
CID 87907656
3-[4-[(4-phenoxyphenyl)methyl]phenyl]propanoic acid
CID 11659982
3-[4-(4-nitrophenoxy)phenyl]propanoic acid
CID 91871996
4-(4-propylphenoxy)benzonitrile
CID 20986267
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
4-(4-benzylphenoxy)benzonitrile
CID 134587761
6-(4-cyanophenoxy)hexanoic acid
CID 22388922
[4-(4-cyanophenyl)phenyl] 3-phenylpropanoate
CID 3875588
3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid
CID 66818728

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanophenoxy)phenyl]propanoic acid?
The IUPAC name of 3-[4-(4-cyanophenoxy)phenyl]propanoic acid (CID 116996810) is 3-[4-(4-cyanophenoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(4-cyanophenoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(4-cyanophenoxy)phenyl]propanoic acid is N#Cc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-(4-cyanophenoxy)phenyl]propanoic acid?
The InChIKey is BTERZWQSVYBFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c17-11-13-3-8-15(9-4-13)20-14-6-1-12(2-7-14)5-10-16(18)19/h1-4,6-9H,5,10H2,(H,18,19).
What are the key properties of 3-[4-(4-cyanophenoxy)phenyl]propanoic acid?
3-[4-(4-cyanophenoxy)phenyl]propanoic acid has a molecular weight of 267.28 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyanophenoxy)phenyl]propanoic acid is sourced from PubChem (CID 116996810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).