4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid

C13H15NO4 — CID 117375550

IUPAC4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid
SMILESCOc1cc(CCCC(=O)O)cc(C#N)c1OC
InChIInChI=1S/C13H15NO4/c1-17-11-7-9(4-3-5-12(15)16)6-10(8-14)13(11)18-2/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyOWJKNQAOURHFPT-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.98
Rot. Bonds6

About 4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid

4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid (PubChem CID 117375550) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid
PubChem CID117375550
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid
SMILESCOc1cc(CCCC(=O)O)cc(C#N)c1OC
InChIInChI=1S/C13H15NO4/c1-17-11-7-9(4-3-5-12(15)16)6-10(8-14)13(11)18-2/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyOWJKNQAOURHFPT-UHFFFAOYSA-N
XLogP1.98
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid
CID 117429229
5-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]pentanoic acid
CID 19816113
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
5-(aminomethyl)-2,3-dimethoxybenzonitrile
CID 117282956
5-(3,4,5-trimethoxyphenyl)pentan-2-one
CID 10610814
3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile
CID 602587
3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
CID 117424082
4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid
CID 117369145
2-(3-cyano-5-ethyl-2-methoxyphenyl)acetic acid
CID 135742992
2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid
CID 117295414
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715
4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid
CID 117430020

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid?
The IUPAC name of 4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid (CID 117375550) is 4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid.
What is the SMILES notation for 4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid?
The canonical SMILES for 4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid is COc1cc(CCCC(=O)O)cc(C#N)c1OC.
What is the InChIKey of 4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid?
The InChIKey is OWJKNQAOURHFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-11-7-9(4-3-5-12(15)16)6-10(8-14)13(11)18-2/h6-7H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid?
4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid is sourced from PubChem (CID 117375550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).