ethyl 3-[(4-acetyl-3-cyanophenoxy)methyl]benzoate

C19H17NO4 — CID 91863706

IUPACethyl 3-[(4-acetyl-3-cyanophenoxy)methyl]benzoate
SMILESCCOC(=O)c1cccc(COc2ccc(C(C)=O)c(C#N)c2)c1
InChIInChI=1S/C19H17NO4/c1-3-23-19(22)15-6-4-5-14(9-15)12-24-17-7-8-18(13(2)21)16(10-17)11-20/h4-10H,3,12H2,1-2H3
InChIKeyXMOVGSQJSZCUCC-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.52
Rot. Bonds6

About ethyl 3-[(4-acetyl-3-cyanophenoxy)methyl]benzoate

ethyl 3-[(4-acetyl-3-cyanophenoxy)methyl]benzoate (PubChem CID 91863706) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl 3-[(4-acetyl-3-cyanophenoxy)methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4-acetyl-3-cyanophenoxy)methyl]benzoate
PubChem CID91863706
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Nameethyl 3-[(4-acetyl-3-cyanophenoxy)methyl]benzoate
SMILESCCOC(=O)c1cccc(COc2ccc(C(C)=O)c(C#N)c2)c1
InChIInChI=1S/C19H17NO4/c1-3-23-19(22)15-6-4-5-14(9-15)12-24-17-7-8-18(13(2)21)16(10-17)11-20/h4-10H,3,12H2,1-2H3
InChIKeyXMOVGSQJSZCUCC-UHFFFAOYSA-N
XLogP3.52
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile
CID 91863696
ethyl 4-[(3-acetylphenoxy)methyl]benzoate
CID 925874
4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium
CID 159145288
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid
CID 91863937
ethyl 3-(aminomethyl)benzoate
CID 15079215
ethyl 3-acetylbenzoate
CID 11298463
diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate
CID 7643441
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoate
CID 28856993

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-acetyl-3-cyanophenoxy)methyl]benzoate?
The IUPAC name of ethyl 3-[(4-acetyl-3-cyanophenoxy)methyl]benzoate (CID 91863706) is ethyl 3-[(4-acetyl-3-cyanophenoxy)methyl]benzoate.
What is the SMILES notation for ethyl 3-[(4-acetyl-3-cyanophenoxy)methyl]benzoate?
The canonical SMILES for ethyl 3-[(4-acetyl-3-cyanophenoxy)methyl]benzoate is CCOC(=O)c1cccc(COc2ccc(C(C)=O)c(C#N)c2)c1.
What is the InChIKey of ethyl 3-[(4-acetyl-3-cyanophenoxy)methyl]benzoate?
The InChIKey is XMOVGSQJSZCUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-3-23-19(22)15-6-4-5-14(9-15)12-24-17-7-8-18(13(2)21)16(10-17)11-20/h4-10H,3,12H2,1-2H3.
What are the key properties of ethyl 3-[(4-acetyl-3-cyanophenoxy)methyl]benzoate?
ethyl 3-[(4-acetyl-3-cyanophenoxy)methyl]benzoate has a molecular weight of 323.35 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-acetyl-3-cyanophenoxy)methyl]benzoate is sourced from PubChem (CID 91863706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).