2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid

C12H13NO4 — CID 114992062

IUPAC2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid
SMILESCOc1cc(C#N)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C12H13NO4/c1-12(2,11(14)15)17-9-5-4-8(7-13)6-10(9)16-3/h4-6H,1-3H3,(H,14,15)
InChIKeyNMRRMLOITPKXFM-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.81
Rot. Bonds4

About 2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid

2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid (PubChem CID 114992062) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid
PubChem CID114992062
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid
SMILESCOc1cc(C#N)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C12H13NO4/c1-12(2,11(14)15)17-9-5-4-8(7-13)6-10(9)16-3/h4-6H,1-3H3,(H,14,15)
InChIKeyNMRRMLOITPKXFM-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
CID 119249131
(4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate
CID 2715598
2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid
CID 106951147
2-(4-cyano-2-methoxyphenoxy)-N-prop-2-ynylpropanamide
CID 43112207
(4-cyano-2-methoxyphenoxy)boronic acid
CID 153409326
4-acetyl-3-methoxybenzonitrile
CID 70047109
(5-cyano-2-methoxyphenyl)carbamic acid
CID 91205767
4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 7252104
6-(4-cyano-2-methoxyphenoxy)pyridine-3-carboxylic acid
CID 16792097
2-[4-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]phenyl]-2-methylpropanoic acid
CID 119253821
(2R)-N-benzyl-2-(4-cyano-2-methoxyphenoxy)propanamide
CID 7681327
2-(4-cyano-2-methoxyphenoxy)-N-(3-methylbutyl)propanamide
CID 43112203

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid?
The IUPAC name of 2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid (CID 114992062) is 2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid?
The canonical SMILES for 2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid is COc1cc(C#N)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid?
The InChIKey is NMRRMLOITPKXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-12(2,11(14)15)17-9-5-4-8(7-13)6-10(9)16-3/h4-6H,1-3H3,(H,14,15).
What are the key properties of 2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid?
2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid is sourced from PubChem (CID 114992062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).