2-(3-cyano-4,5-dimethoxyphenyl)propanoic acid

C12H13NO4 — CID 117341851

IUPAC2-(3-cyano-4,5-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(C(C)C(=O)O)cc(C#N)c1OC
InChIInChI=1S/C12H13NO4/c1-7(12(14)15)8-4-9(6-13)11(17-3)10(5-8)16-2/h4-5,7H,1-3H3,(H,14,15)
InChIKeyGYLBHQHIKWFNPS-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.76
Rot. Bonds4

About 2-(3-cyano-4,5-dimethoxyphenyl)propanoic acid

2-(3-cyano-4,5-dimethoxyphenyl)propanoic acid (PubChem CID 117341851) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(3-cyano-4,5-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-cyano-4,5-dimethoxyphenyl)propanoic acid
PubChem CID117341851
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(3-cyano-4,5-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(C(C)C(=O)O)cc(C#N)c1OC
InChIInChI=1S/C12H13NO4/c1-7(12(14)15)8-4-9(6-13)11(17-3)10(5-8)16-2/h4-5,7H,1-3H3,(H,14,15)
InChIKeyGYLBHQHIKWFNPS-UHFFFAOYSA-N
XLogP1.76
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile
CID 117295608
2-(3,4-dimethoxy-5-methylphenyl)propanoic acid
CID 117321873
2-(3-cyano-4-methylphenyl)propanoic acid
CID 130536559
(2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 93182014
2,3,4,5-tetramethoxybenzonitrile
CID 71368082
3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid
CID 117388426
4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid
CID 117375550
(2R)-2-(3-methoxy-4-methylphenyl)propanoic acid
CID 118199604
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid
CID 117344384
2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 5100265
2-(4-bromo-3-methoxyphenyl)propanoic acid
CID 83733451

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4,5-dimethoxyphenyl)propanoic acid?
The IUPAC name of 2-(3-cyano-4,5-dimethoxyphenyl)propanoic acid (CID 117341851) is 2-(3-cyano-4,5-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(3-cyano-4,5-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 2-(3-cyano-4,5-dimethoxyphenyl)propanoic acid is COc1cc(C(C)C(=O)O)cc(C#N)c1OC.
What is the InChIKey of 2-(3-cyano-4,5-dimethoxyphenyl)propanoic acid?
The InChIKey is GYLBHQHIKWFNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7(12(14)15)8-4-9(6-13)11(17-3)10(5-8)16-2/h4-5,7H,1-3H3,(H,14,15).
What are the key properties of 2-(3-cyano-4,5-dimethoxyphenyl)propanoic acid?
2-(3-cyano-4,5-dimethoxyphenyl)propanoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4,5-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 117341851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).