(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate

C20H19NO5 — CID 7983612

IUPAC(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)[C@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C20H19NO5/c1-13(22)16-6-9-19(24-3)17(10-16)12-25-20(23)14(2)26-18-7-4-15(11-21)5-8-18/h4-10,14H,12H2,1-3H3/t14-/m0/s1
InChIKeyRDSGSLLQLJTXFM-AWEZNQCLSA-N
MW353.37 g/mol
LogP3.28
Rot. Bonds7

About (5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate

(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 7983612) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID7983612
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)[C@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C20H19NO5/c1-13(22)16-6-9-19(24-3)17(10-16)12-25-20(23)14(2)26-18-7-4-15(11-21)5-8-18/h4-10,14H,12H2,1-3H3/t14-/m0/s1
InChIKeyRDSGSLLQLJTXFM-AWEZNQCLSA-N
XLogP3.28
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 2-(4-methylphenoxy)propanoate
CID 42903545
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-methylphenoxy)propanoate
CID 35968055
(5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 8510311
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862373
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 9487222
(5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate
CID 7454549
3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile
CID 4808187
(5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9141014
(4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate
CID 43024517
(4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate
CID 8868983
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568431
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984052

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate (CID 7983612) is (5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate is COc1ccc(C(C)=O)cc1COC(=O)[C@H](C)Oc1ccc(C#N)cc1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is RDSGSLLQLJTXFM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19NO5/c1-13(22)16-6-9-19(24-3)17(10-16)12-25-20(23)14(2)26-18-7-4-15(11-21)5-8-18/h4-10,14H,12H2,1-3H3/t14-/m0/s1.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate?
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 353.37 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7983612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).