ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate

C13H15NO4 — CID 7371866

IUPACethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc(C#N)cc1OC
InChIInChI=1S/C13H15NO4/c1-4-17-13(15)9(2)18-11-6-5-10(8-14)7-12(11)16-3/h5-7,9H,4H2,1-3H3/t9-/m1/s1
InChIKeyKYSQRDVQYNCKNY-SECBINFHSA-N
MW249.27 g/mol
LogP1.90
Rot. Bonds5

About ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate

ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate (PubChem CID 7371866) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate
PubChem CID7371866
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc(C#N)cc1OC
InChIInChI=1S/C13H15NO4/c1-4-17-13(15)9(2)18-11-6-5-10(8-14)7-12(11)16-3/h5-7,9H,4H2,1-3H3/t9-/m1/s1
InChIKeyKYSQRDVQYNCKNY-SECBINFHSA-N
XLogP1.90
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
CID 7757535
(2S)-2-(4-cyano-2-methoxyphenoxy)-N-(4-ethoxyphenyl)propanamide
CID 8978421
2-(4-cyano-2-methoxyphenoxy)-N-(3-methylbutyl)propanamide
CID 43112203
2-(4-cyano-2-methoxyphenoxy)-N-prop-2-ynylpropanamide
CID 43112207
4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
CID 17401659
ethyl 2-(2-methoxy-4-prop-1-enylphenoxy)propanoate
CID 76914392
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
(2R)-N-benzyl-2-(4-cyano-2-methoxyphenoxy)propanamide
CID 7681327
(2S)-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyphenyl)propanamide
CID 7757378
(2R)-2-(4-cyano-2-methoxyphenoxy)-N-cyclopentylpropanamide
CID 7757383
(4-cyano-2-methoxyphenyl) 2-(4-tert-butylphenoxy)propanoate
CID 43024518
2-(4-cyano-2-methoxyphenoxy)-N-cyclohexylpropanamide
CID 4808213

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate?
The IUPAC name of ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate (CID 7371866) is ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate.
What is the SMILES notation for ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate?
The canonical SMILES for ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate is CCOC(=O)[C@@H](C)Oc1ccc(C#N)cc1OC.
What is the InChIKey of ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate?
The InChIKey is KYSQRDVQYNCKNY-SECBINFHSA-N. The full InChI is InChI=1S/C13H15NO4/c1-4-17-13(15)9(2)18-11-6-5-10(8-14)7-12(11)16-3/h5-7,9H,4H2,1-3H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate?
ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate has a molecular weight of 249.27 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate is sourced from PubChem (CID 7371866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).