methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate

C13H15NO3 — CID 134614048

IUPACmethyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate
SMILESCCc1c(OC)ccc(CC(=O)OC)c1C#N
InChIInChI=1S/C13H15NO3/c1-4-10-11(8-14)9(7-13(15)17-3)5-6-12(10)16-2/h5-6H,4,7H2,1-3H3
InChIKeyAYCCXABNKUUWDR-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.84
Rot. Bonds4

About methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate

methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate (PubChem CID 134614048) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate
PubChem CID134614048
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate
SMILESCCc1c(OC)ccc(CC(=O)OC)c1C#N
InChIInChI=1S/C13H15NO3/c1-4-10-11(8-14)9(7-13(15)17-3)5-6-12(10)16-2/h5-6H,4,7H2,1-3H3
InChIKeyAYCCXABNKUUWDR-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134613771
methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate
CID 134614082
methyl 2-cyano-3-ethyl-4-methoxybenzoate
CID 134614049
methyl 2-(3-bromo-2-cyano-4-ethylphenyl)acetate
CID 134613828
methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate
CID 134614121
methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate
CID 134613987
methyl 2-[3-(chloromethyl)-2-cyano-4-fluorophenyl]acetate
CID 131413135
methyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate
CID 134635055
methyl 2-(5-cyano-2,3-diethylphenyl)acetate
CID 134613444
methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate
CID 134613517
ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate
CID 134653984
3-cyano-2-ethyl-4-methoxybenzoic acid
CID 131530269

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate?
The IUPAC name of methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate (CID 134614048) is methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate.
What is the SMILES notation for methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate?
The canonical SMILES for methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate is CCc1c(OC)ccc(CC(=O)OC)c1C#N.
What is the InChIKey of methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate?
The InChIKey is AYCCXABNKUUWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-4-10-11(8-14)9(7-13(15)17-3)5-6-12(10)16-2/h5-6H,4,7H2,1-3H3.
What are the key properties of methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate?
methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate has a molecular weight of 233.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate is sourced from PubChem (CID 134614048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).