ethyl 2-(4-cyano-2-ethyl-5-methoxyphenyl)acetate

C14H17NO3 — CID 134614472

IUPACethyl 2-(4-cyano-2-ethyl-5-methoxyphenyl)acetate
SMILESCCOC(=O)Cc1cc(OC)c(C#N)cc1CC
InChIInChI=1S/C14H17NO3/c1-4-10-6-12(9-15)13(17-3)7-11(10)8-14(16)18-5-2/h6-7H,4-5,8H2,1-3H3
InChIKeyDSEMXFLXBQOGHJ-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.23
Rot. Bonds5

About ethyl 2-(4-cyano-2-ethyl-5-methoxyphenyl)acetate

ethyl 2-(4-cyano-2-ethyl-5-methoxyphenyl)acetate (PubChem CID 134614472) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl 2-(4-cyano-2-ethyl-5-methoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-cyano-2-ethyl-5-methoxyphenyl)acetate
PubChem CID134614472
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl 2-(4-cyano-2-ethyl-5-methoxyphenyl)acetate
SMILESCCOC(=O)Cc1cc(OC)c(C#N)cc1CC
InChIInChI=1S/C14H17NO3/c1-4-10-6-12(9-15)13(17-3)7-11(10)8-14(16)18-5-2/h6-7H,4-5,8H2,1-3H3
InChIKeyDSEMXFLXBQOGHJ-UHFFFAOYSA-N
XLogP2.23
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-cyano-4-ethyl-5-methoxyphenyl)acetate
CID 134615010
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate
CID 134614240
ethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate
CID 134654815
ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate
CID 134615139
ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate
CID 134655277
ethyl 2-[2-cyano-5-(difluoromethoxy)-4-ethylphenyl]acetate
CID 134614974
ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate
CID 134652496
ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate
CID 134655715
ethyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134614242
methyl 2-[5-cyano-4-(difluoromethoxy)-2-ethylphenyl]acetate
CID 134613385
ethyl 2-[2-(chloromethyl)-5-cyano-4-hydroxyphenyl]acetate
CID 134653831

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyano-2-ethyl-5-methoxyphenyl)acetate?
The IUPAC name of ethyl 2-(4-cyano-2-ethyl-5-methoxyphenyl)acetate (CID 134614472) is ethyl 2-(4-cyano-2-ethyl-5-methoxyphenyl)acetate.
What is the SMILES notation for ethyl 2-(4-cyano-2-ethyl-5-methoxyphenyl)acetate?
The canonical SMILES for ethyl 2-(4-cyano-2-ethyl-5-methoxyphenyl)acetate is CCOC(=O)Cc1cc(OC)c(C#N)cc1CC.
What is the InChIKey of ethyl 2-(4-cyano-2-ethyl-5-methoxyphenyl)acetate?
The InChIKey is DSEMXFLXBQOGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-10-6-12(9-15)13(17-3)7-11(10)8-14(16)18-5-2/h6-7H,4-5,8H2,1-3H3.
What are the key properties of ethyl 2-(4-cyano-2-ethyl-5-methoxyphenyl)acetate?
ethyl 2-(4-cyano-2-ethyl-5-methoxyphenyl)acetate has a molecular weight of 247.29 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyano-2-ethyl-5-methoxyphenyl)acetate is sourced from PubChem (CID 134614472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).