ethyl 2-(3-cyano-4-propanoylphenyl)acetate

C14H15NO3 — CID 134654095

IUPACethyl 2-(3-cyano-4-propanoylphenyl)acetate
SMILESCCOC(=O)Cc1ccc(C(=O)CC)c(C#N)c1
InChIInChI=1S/C14H15NO3/c1-3-13(16)12-6-5-10(7-11(12)9-15)8-14(17)18-4-2/h5-7H,3-4,8H2,1-2H3
InChIKeyCFFRHXMXTWHDEV-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.26
Rot. Bonds5

About ethyl 2-(3-cyano-4-propanoylphenyl)acetate

ethyl 2-(3-cyano-4-propanoylphenyl)acetate (PubChem CID 134654095) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 2-(3-cyano-4-propanoylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-4-propanoylphenyl)acetate
PubChem CID134654095
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl 2-(3-cyano-4-propanoylphenyl)acetate
SMILESCCOC(=O)Cc1ccc(C(=O)CC)c(C#N)c1
InChIInChI=1S/C14H15NO3/c1-3-13(16)12-6-5-10(7-11(12)9-15)8-14(17)18-4-2/h5-7H,3-4,8H2,1-2H3
InChIKeyCFFRHXMXTWHDEV-UHFFFAOYSA-N
XLogP2.26
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-methyl-4-propanoylphenyl)acetate
CID 134633131
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654120
5-methyl-2-propanoylbenzonitrile
CID 131190087
ethyl 2-[4-(3-chloro-2-oxopropyl)-2-cyanophenyl]acetate
CID 134655605
ethyl 2-(3-cyano-5-ethyl-4-hydroxyphenyl)acetate
CID 134614611
ethyl 2-[4-(aminomethyl)-3-cyano-5-ethylphenyl]acetate
CID 134652047
ethyl 2-[3-cyano-5-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134614616
ethyl 2-[4-(aminomethyl)-3-cyano-5-hydroxyphenyl]acetate
CID 134652257
ethyl 2-[3-(aminomethyl)-5-cyano-4-fluorophenyl]acetate
CID 134652233
ethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate
CID 134655085
ethyl 2-(3-cyano-5-ethyl-2-hydroxyphenyl)acetate
CID 134614627

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-4-propanoylphenyl)acetate?
The IUPAC name of ethyl 2-(3-cyano-4-propanoylphenyl)acetate (CID 134654095) is ethyl 2-(3-cyano-4-propanoylphenyl)acetate.
What is the SMILES notation for ethyl 2-(3-cyano-4-propanoylphenyl)acetate?
The canonical SMILES for ethyl 2-(3-cyano-4-propanoylphenyl)acetate is CCOC(=O)Cc1ccc(C(=O)CC)c(C#N)c1.
What is the InChIKey of ethyl 2-(3-cyano-4-propanoylphenyl)acetate?
The InChIKey is CFFRHXMXTWHDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-13(16)12-6-5-10(7-11(12)9-15)8-14(17)18-4-2/h5-7H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-(3-cyano-4-propanoylphenyl)acetate?
ethyl 2-(3-cyano-4-propanoylphenyl)acetate has a molecular weight of 245.28 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-4-propanoylphenyl)acetate is sourced from PubChem (CID 134654095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).