ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate

C13H15NO3 — CID 134633002

IUPACethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate
SMILESCCOC(=O)Cc1ccc(C)c(C#N)c1OC
InChIInChI=1S/C13H15NO3/c1-4-17-12(15)7-10-6-5-9(2)11(8-14)13(10)16-3/h5-6H,4,7H2,1-3H3
InChIKeyIYDOYTHDWHNUKW-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.98
Rot. Bonds4

About ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate

ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate (PubChem CID 134633002) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate
PubChem CID134633002
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate
SMILESCCOC(=O)Cc1ccc(C)c(C#N)c1OC
InChIInChI=1S/C13H15NO3/c1-4-17-12(15)7-10-6-5-9(2)11(8-14)13(10)16-3/h5-6H,4,7H2,1-3H3
InChIKeyIYDOYTHDWHNUKW-UHFFFAOYSA-N
XLogP1.98
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate
CID 134632991
ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate
CID 134655657
ethyl 2-(4-cyano-3-fluoro-2-methoxyphenyl)acetate
CID 134654754
methyl 2-[4-(aminomethyl)-3-cyano-2-methoxyphenyl]acetate
CID 134640541
ethyl 2-(2-cyano-6-hydroxy-3-methylphenyl)acetate
CID 134632251
ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate
CID 134653984
ethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate
CID 134655360
ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate
CID 134632197
ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate
CID 134615165
ethyl 2-(4-cyanonaphthalen-1-yl)acetate
CID 72942952
ethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate
CID 134654817
ethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate
CID 134652272

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate?
The IUPAC name of ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate (CID 134633002) is ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate?
The canonical SMILES for ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate is CCOC(=O)Cc1ccc(C)c(C#N)c1OC.
What is the InChIKey of ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate?
The InChIKey is IYDOYTHDWHNUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-4-17-12(15)7-10-6-5-9(2)11(8-14)13(10)16-3/h5-6H,4,7H2,1-3H3.
What are the key properties of ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate?
ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate has a molecular weight of 233.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate is sourced from PubChem (CID 134633002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).