5-(4-cyano-3-methoxyphenoxy)pentanoic acid

C13H15NO4 — CID 123565317

IUPAC5-(4-cyano-3-methoxyphenoxy)pentanoic acid
SMILESCOc1cc(OCCCCC(=O)O)ccc1C#N
InChIInChI=1S/C13H15NO4/c1-17-12-8-11(6-5-10(12)9-14)18-7-3-2-4-13(15)16/h5-6,8H,2-4,7H2,1H3,(H,15,16)
InChIKeyOUVFQIDKXAWSSD-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.20
Rot. Bonds7

About 5-(4-cyano-3-methoxyphenoxy)pentanoic acid

5-(4-cyano-3-methoxyphenoxy)pentanoic acid (PubChem CID 123565317) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-(4-cyano-3-methoxyphenoxy)pentanoic acid.

Molecular Properties

Compound Name5-(4-cyano-3-methoxyphenoxy)pentanoic acid
PubChem CID123565317
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name5-(4-cyano-3-methoxyphenoxy)pentanoic acid
SMILESCOc1cc(OCCCCC(=O)O)ccc1C#N
InChIInChI=1S/C13H15NO4/c1-17-12-8-11(6-5-10(12)9-14)18-7-3-2-4-13(15)16/h5-6,8H,2-4,7H2,1H3,(H,15,16)
InChIKeyOUVFQIDKXAWSSD-UHFFFAOYSA-N
XLogP2.20
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[4-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
CID 67259239
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
6-(4-cyanophenoxy)hexanoic acid
CID 22388922
4-(4-formyl-3-methoxyphenoxy)butanoic acid
CID 2759226
4-(3-fluoro-4-methoxyphenoxy)butanoic acid
CID 14661621
4-(3,4,5-trimethoxyphenoxy)butanoic acid
CID 11219431
4-[2-(2-fluorophenyl)ethoxy]-2-methoxybenzonitrile
CID 90942860
4-(3,5-dimethoxyphenoxy)butanoic acid
CID 43351586
3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid
CID 117315274
4-cyano-3-methoxybenzoyl chloride
CID 45081742
3-(3-cyano-5-methoxyphenoxy)propanoic acid
CID 103566186
4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid
CID 68627883

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyano-3-methoxyphenoxy)pentanoic acid?
The IUPAC name of 5-(4-cyano-3-methoxyphenoxy)pentanoic acid (CID 123565317) is 5-(4-cyano-3-methoxyphenoxy)pentanoic acid.
What is the SMILES notation for 5-(4-cyano-3-methoxyphenoxy)pentanoic acid?
The canonical SMILES for 5-(4-cyano-3-methoxyphenoxy)pentanoic acid is COc1cc(OCCCCC(=O)O)ccc1C#N.
What is the InChIKey of 5-(4-cyano-3-methoxyphenoxy)pentanoic acid?
The InChIKey is OUVFQIDKXAWSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-12-8-11(6-5-10(12)9-14)18-7-3-2-4-13(15)16/h5-6,8H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 5-(4-cyano-3-methoxyphenoxy)pentanoic acid?
5-(4-cyano-3-methoxyphenoxy)pentanoic acid has a molecular weight of 249.27 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyano-3-methoxyphenoxy)pentanoic acid is sourced from PubChem (CID 123565317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).