(5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate

C20H19NO5 — CID 9141014

IUPAC(5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C20H19NO5/c1-3-24-19-9-6-16(14(2)22)10-17(19)12-26-20(23)13-25-18-7-4-15(11-21)5-8-18/h4-10H,3,12-13H2,1-2H3
InChIKeyWCYUKNPGDZNNCP-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.28
Rot. Bonds8

About (5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate

(5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate (PubChem CID 9141014) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is (5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name(5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
PubChem CID9141014
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name(5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C20H19NO5/c1-3-24-19-9-6-16(14(2)22)10-17(19)12-26-20(23)13-25-18-7-4-15(11-21)5-8-18/h4-10H,3,12-13H2,1-2H3
InChIKeyWCYUKNPGDZNNCP-UHFFFAOYSA-N
XLogP3.28
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
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-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678567
(4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate
CID 8868983
1-[3-[(4-chlorophenoxy)methyl]-4-ethoxyphenyl]ethanone
CID 60627754
(5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate
CID 7788899
(5-acetyl-2-ethoxyphenyl)methyl 2-[(4-butoxybenzoyl)amino]acetate
CID 29191315
(5-acetyl-2-ethoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629792
(4-bromo-2,5-dimethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9140937
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7983612
(5-acetyl-2-ethoxyphenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013688
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514
(5-acetyl-2-methoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678507
(5-acetyl-2-ethoxyphenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 9168101

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate?
The IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate (CID 9141014) is (5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for (5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate?
The canonical SMILES for (5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate is CCOc1ccc(C(C)=O)cc1COC(=O)COc1ccc(C#N)cc1.
What is the InChIKey of (5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate?
The InChIKey is WCYUKNPGDZNNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-3-24-19-9-6-16(14(2)22)10-17(19)12-26-20(23)13-25-18-7-4-15(11-21)5-8-18/h4-10H,3,12-13H2,1-2H3.
What are the key properties of (5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate?
(5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate has a molecular weight of 353.37 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 9141014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).